MTBLS79: Direct infusion mass spectrometry metabolomics dataset: a benchmark for data processing and quality control

Abstract

Direct-infusion mass spectrometry (DIMS) metabolomics is an important approach for characterising molecular responses of organisms to disease, drugs and the environment. Increasingly large-scale metabolomics studies are being conducted, necessitating improvements in both bioanalytical and computational workflows to maintain data quality. This dataset represents a systematic evaluation of the reproducibility of a multi-batch DIMS metabolomics study of cardiac tissue extracts. It comprises of twenty biological samples (cow vs. sheep) that were analysed repeatedly, in 8 batches across 7 days, together with a concurrent set of quality control (QC) samples. Data are presented from each step of the workflow and are available in MetaboLights. The strength of the dataset is that intra- and inter-batch variation can be corrected using QC spectra and the quality of this correction assessed independently using the repeatedly-measured biological samples. Originally designed to test the efficacy of a batch-correction algorithm, it will enable others to evaluate novel data processing algorithms. Furthermore, this dataset serves as a benchmark for DIMS metabolomics, derived using best-practice workflows and rigorous quality assessment.

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 Authors: Jennifer Kirwan, Ralf Weber, David Broadhurst, Mark Viant

  Release date: 05-Jun-2014

 Status: Public

Organism(s)

Bos taurus

blank

Ovis aries

NCBITAXON:Bos taurus/NCBITAXON:Ovis aries

  Study Design

Direct infusion mass spectrometry

Assay data processing method

NCIT:Quality Control

Signal processing

Batch correction

Relative standard deviation

Reproducibility

Data processing workflow

  Experimental Factors

Batch

Protocol Description
Sample collection Fresh sheep (Ovis aries; n=10) and cow (Bos primigenius taurus; n=10) heart tissue was obtained from a local abattoir less than 4 miles away, packed on ice and driven back to the laboratory where it was frozen in liquid nitrogen. Portions of heart tissue were dissected and weighed (52 mg ± 2.6 mg) before storing at -80 °C until extraction. Since the purpose of the study was to assess the analytical reproducibility of a DIMS metabolomics study, no data was collected on the sex, breed or origin of the tissue supplied.
Extraction Low molecular weight metabolites were extracted from each cardiac tissue using a methanol / chloroform / water solvent system (final solvent ratio 2:2:1.8) as described previously [1]. Briefly, pre-weighed frozen tissue was homogenised in 8 ml/g of ice-cold methanol and 2.5 ml/g of ice-cold water in Precellys homogenisation tubes containing ceramic beads. The homogenate was transferred to 1.8 ml glass vials to which 8 ml/g chloroform and 4 ml/g water were added. Samples were vortexed and placed on ice for 10 mins before the biphasic mixture was centrifuged at 1800 g for 10 mins. After 5 mins at room temperature, ten 15 µl aliquots of the polar layer were transferred into ten 1.8 ml glass vials, dried in a centrifugal evaporator (Thermo Savant, Holbrook, NY) and stored at -80 °C until analysis. Further tissue from the same anatomical region of the same twenty hearts was extracted as one pool and then aliquoted in 100 µl aliquots to make ten identical QC samples.

Ref:
[1] Wu H, Southam AD, Hines A, Viant MR. High-throughput tissue extraction protocol for NMR- and MS-based metabolomics. Anal Biochem. 2008 Jan 15;372(2):204-12. PMID: 17963684
Chromatography There is no Chromatography for this study.
Mass spectrometry All biological and QC samples were reconstituted in 80:20 methanol / water containing 0.25% (by volume) formic acid. Samples were centrifuged at 15000-g at 4 °C for 10 mins to remove particulate matter. Metabolomic analyses were conducted in positive ion mode using a hybrid 7-T Fourier transform ion cyclotron resonance mass spectrometer (LTQ FT Ultra, Thermo Fisher Scientific, Bremen, Germany) with a chip-based direct infusion nanoelectrospray ion source (Triversa, Advion Biosciences, Ithaca, NY). Nanoelectrospray conditions comprised of a 200 nl/min flow rate, 0.3 psi backing pressure and +1.7 kV electrospray voltage controlled by ChipSoft software (version 8.1.0). Mass spectrometry conditions included an automatic gain control setting of 1 x 106 and a mass resolution of 100,000 (at 400 m/z). Analysis time was 2.25 minutes (per technical replicate), controlled using Xcalibur software (version 2.0, Thermo Fisher Scientific). Spectra were collected using the SIM stitching method, i.e. acquisition of seven overlapping selected ion monitoring (SIM) mass ranges between 70 and 590 Da in 100 Da windows, each with a 30 Da overlap with its neighbouring window [1]. This SIM stitching method has previously been shown to increase metabolome coverage compared to a traditional wide-scan approach, while providing high mass accuracy and a rapid sample throughput. For each replicate of each sample, data was collected as both proprietary-software-processed .RAW mass spectral files (Dataset 1: Instrument .RAW files) and as multiple individual transient files (i.e. signal intensity in the time domain).

Ref:
[1] Weber RJ, Southam AD, Sommer U, Viant MR. Characterization of isotopic abundance measurements in high resolution FT-ICR and Orbitrap mass spectra for improved confidence of metabolite identification. Anal Chem. 2011 May 15;83(10):3737-43. PMID: 21466230
Data transformation Details in PQN Normalisation, Batch Correction, Spectral Cleaning and handling missing values
Metabolite identification This is a data processing workflow, hence no metabolite Identification reported.
Apodisation, Zero-filling and Fourier Transformation The averaged FT-ICR transient data were Hanning apodised, zero-filled once and Fourier transformed using the FFT algorithm to convert them from a time to frequency domain.
Mass Calibration and SIM-stitching The individual files from the processing transients stage (Dataset 3:Frequency spectra) were further processed using a custom written Matlab code to peak pick and mass calibrate [1]. Peaks were selected based on using a signal-to-noise-ratio (SNR) threshold of 3.5:1, such that only peaks with a SNR value above this threshold were considered real, and retained in the dataset. Next, a calibration step was applied to convert the frequency domain to m/z values and finally the seven individual SIM windows per replicate were combined 'stitched' into one file comprising frequency, intensity, resolution and SNR of each peak . Three regions of electronic noise were removed (corresponding to m/z 74.00 to 74.05, 90.44 to 90.49, and 101.7 to 101.9) and a maximum peak distance of 1.5 ppm was used for alignment of peaks.

Ref:
[1] Southam AD, Payne TG, Cooper HJ, Arvanitis TN, Viant MR. Dynamic range and mass accuracy of wide-scan direct infusion nanoelectrospray fourier transform ion cyclotron resonance mass spectrometry-based metabolomics increased by the spectral stitching method. Anal Chem. 2007 Jun 15;79(12):4595-602. PMID: 17511421
Replicate Filtering 'Replicate filtering' was applied to the output files from SIM-stitching (Dataset 5 Stitched peak lists). Using custom written Matlab code, for each sample [1], the m/z lists for the triplicate replicates were filtered to a single 'combined' peak list according to this criteria: a peak must be present in at least two out of three replicates (for that sample) to be retained. A peak alignment maximum distance of 1.5 ppm was used here (i.e., only peaks with measured masses that were less than 1.5 ppm apart were considered to be the same peak).

Ref:
[1] Payne TG, Southam AD, Arvanitis TN, Viant MR. A signal filtering method for improved quantification and noise discrimination in fourier transform ion cyclotron resonance mass spectrometry-based metabolomics data. J Am Soc Mass Spectrom. 2009 Jun;20(6):1087-95. PMID: 19269189
Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering 'Blank filtering' was applied to the output files from replicate filtering (Dataset 6 Replicate filtered peak lists). This step consisted of using a custom written Matlab code to label and remove peaks from the biological samples that were also present in the blank samples; specifically, a threshold was set such that the peak was considered a contaminant if it had an intensity in the blank sample that was one-third or more of the intensity of the same peak in the biological samples. This allowed for high intensity peaks of biological origin to be retained, even if there was a much lower intensity coincident contaminant peak. Next, 'sample filtering' was applied, which amalgamates the individual biological sample spectra into a data matrix according to this criteria: a peak must be present in at least 80% of the biological samples to be retained. A peak alignment maximum distance of 2.5 ppm was used here, i.e., only peaks with measured masses that were less than 2.5 ppm apart were considered to be the same peak.
PQN Normalisation The output matrix from sample filtering (Dataset 7: Sample filtered peak matrix) was normalised using probabilistic quotient normalisation [1] to reduce any variance arising from subtly differing dilutions of the biological extracts.

Ref:
[1] Dieterle F, Ross A, Schlotterbeck G, Senn H. Probabilistic quotient normalization as robust method to account for dilution of complex biological mixtures. Application in 1H NMR metabonomics. Anal Chem. 2006 Jul 1;78(13):4281-90. PMID: 16808434
Batch Correction A batch correction algorithm (Quality control-robust spline correction (QC-RSC)) was applied to Dataset 8a: SFPMPQN to reduce intra- and inter- batch variation. QC-RSC is written in Matlab (version R2011a, The MathWorks, Natick, MA) and requires the Statistics and Curve fitting toolboxes.
Spectral Cleaning Three 'spectral cleaning' algorithms were applied to Dataset 8b: SFPMPQN+BATCH+KNN dataset (yielding Dataset 8c: SFPMPQN+BATCH+CLEAN) [1]. First, a peak was removed if the relative difference between the median QC sample intensity compared to the median biological sample intensity was inconsistent between batches. This phenomenon is indicative of a failure to detect that peak in the QC samples, within one or more batches (tested using non-parametric Kruskal-Wallis test for comparison of batch medians, after signal correction, with a critical p-value of 0.0001). As such the peak as a whole must be considered unreliable and removed. In the second spectral cleaning algorithm, a peak was removed if the difference between the median QC sample intensity and the median biological sample intensity was relatively large (tested using non-parametric Wilcoxon Signed-Rank test, with critical p-value set empirically to 1x10-14). This phenomenon indicates that the QC samples are not in fact representative of the average of the biological samples, perhaps due to degradation. Finally, a peak was removed if its RSDQC value was >20%; i.e. the analytical reproducibility of the peak was considered too high.

Ref:
[1] Kirwan JA, Broadhurst DI, Davidson RL, Viant MR. Characterising and correcting batch variation in an automated direct infusion mass spectrometry (DIMS) metabolomics workflow. Anal Bioanal Chem. 2013 Jun;405(15):5147-57. PMID: 23455646
Missing Values Imputation - KNN Missing values existing in Datasets 8a: SFPMPQN, 8b: SFPMPQN+BATCH and 8c: SFPMPQN+BATCH+CLEAN were imputed by using K-nearest neighbour method [1].

Ref:
[1] Hrydziuszko O and Viant MR. Missing values in mass spectrometry based metabolomics: an undervalued step in the data processing pipeline. Metabolomics. June 2012, Volume 8, Issue 1 Supplement, pp 161-174.
Glog Transformation Datasets 9a: SFPMPQN+KNN, 9b: SFPMPQN+BATCH+KNN and 9c: SFPMPQN+BATCH+CLEAN+KNN were subject to a generalised logarithm transformation to minimise analytical variance across the peaks in preparation for multivariate statistical analysis [1].

Ref:
[1] Parsons HM, Ludwig C, Günther UL, Viant MR. Improved classification accuracy in 1- and 2-dimensional NMR metabolomics data using the variance stabilising generalised logarithm transformation. BMC Bioinformatics. 2007 Jul 2;8:234. PMID: 17605789
Averaging of transients Transients are the recorded output measured by the mass spectrometer and contain information on the signal intensity for individual scans in the time domain. For each analysis, custom written Matlab code [1] was used to collate and average the multiple individual transient files for each of the seven SIM windows and collate it with some important parameters for later processing. The result is a single .mat file for each SIM window for each analysis (i.e. 7 .mat files per replicate, 3 replicates per sample, 21 files per sample).

Ref:
[1] Southam AD, Payne TG, Cooper HJ, Arvanitis TN, Viant MR. Dynamic range and mass accuracy of wide-scan direct infusion nanoelectrospray fourier transform ion cyclotron resonance mass spectrometry-based metabolomics increased by the spectral stitching method. Anal Chem. 2007 Jun 15;79(12):4595-602. PMID: 17511421
Source Name Organism Organism part Protocol REF Sample Name Batch
C01 Bos taurus right ventricle Sample collection batch01_C01 batch_01
C02 Bos taurus right ventricle Sample collection batch01_C02 batch_01
C03 Bos taurus right ventricle Sample collection batch01_C03 batch_01
C04 Bos taurus right ventricle Sample collection batch01_C04 batch_01
C05 Bos taurus right ventricle Sample collection batch01_C05 batch_01
C06 Bos taurus right ventricle Sample collection batch01_C06 batch_01
C07 Bos taurus right ventricle Sample collection batch01_C07 batch_01
C08 Bos taurus right ventricle Sample collection batch01_C08 batch_01
C09 Bos taurus right ventricle Sample collection batch01_C09 batch_01
C10 Bos taurus right ventricle Sample collection batch01_C10 batch_01
QC01 NCBITAXON:Bos taurus/NCBITAXON:Ovis aries right ventricle Sample collection batch01_QC01 batch_01
QC02 NCBITAXON:Bos taurus/NCBITAXON:Ovis aries right ventricle Sample collection batch01_QC02 batch_01
QC03 NCBITAXON:Bos taurus/NCBITAXON:Ovis aries right ventricle Sample collection batch01_QC03 batch_01
QC04 NCBITAXON:Bos taurus/NCBITAXON:Ovis aries right ventricle Sample collection batch01_QC04 batch_01
QC05 NCBITAXON:Bos taurus/NCBITAXON:Ovis aries right ventricle Sample collection batch01_QC05 batch_01
QC06 NCBITAXON:Bos taurus/NCBITAXON:Ovis aries right ventricle Sample collection batch01_QC06 batch_01
QC07 NCBITAXON:Bos taurus/NCBITAXON:Ovis aries right ventricle Sample collection batch01_QC07 batch_01
S01 Ovis aries right ventricle Sample collection batch01_S01 batch_01
S02 Ovis aries right ventricle Sample collection batch01_S02 batch_01
S03 Ovis aries right ventricle Sample collection batch01_S03 batch_01
S04 Ovis aries right ventricle Sample collection batch01_S04 batch_01
S05 Ovis aries right ventricle Sample collection batch01_S05 batch_01
S06 Ovis aries right ventricle Sample collection batch01_S06 batch_01
S07 Ovis aries right ventricle Sample collection batch01_S07 batch_01
S08 Ovis aries right ventricle Sample collection batch01_S08 batch_01
S09 Ovis aries right ventricle Sample collection batch01_S09 batch_01
S10 Ovis aries right ventricle Sample collection batch01_S10 batch_01
C01 Bos taurus right ventricle Sample collection batch02_C01 batch_02
C02 Bos taurus right ventricle Sample collection batch02_C02 batch_02
C03 Bos taurus right ventricle Sample collection batch02_C03 batch_02
C04 Bos taurus right ventricle Sample collection batch02_C04 batch_02
C05 Bos taurus right ventricle Sample collection batch02_C05 batch_02
C06 Bos taurus right ventricle Sample collection batch02_C06 batch_02
C07 Bos taurus right ventricle Sample collection batch02_C07 batch_02
C08 Bos taurus right ventricle Sample collection batch02_C08 batch_02
C09 Bos taurus right ventricle Sample collection batch02_C09 batch_02
C10 Bos taurus right ventricle Sample collection batch02_C10 batch_02
QC08 NCBITAXON:Bos taurus/NCBITAXON:Ovis aries right ventricle Sample collection batch02_QC08 batch_02
QC09 NCBITAXON:Bos taurus/NCBITAXON:Ovis aries right ventricle Sample collection batch02_QC09 batch_02
QC10 NCBITAXON:Bos taurus/NCBITAXON:Ovis aries right ventricle Sample collection batch02_QC10 batch_02
QC11 NCBITAXON:Bos taurus/NCBITAXON:Ovis aries right ventricle Sample collection batch02_QC11 batch_02
S01 Ovis aries right ventricle Sample collection batch02_S01 batch_02
S02 Ovis aries right ventricle Sample collection batch02_S02 batch_02
S03 Ovis aries right ventricle Sample collection batch02_S03 batch_02
S04 Ovis aries right ventricle Sample collection batch02_S04 batch_02
S05 Ovis aries right ventricle Sample collection batch02_S05 batch_02
S06 Ovis aries right ventricle Sample collection batch02_S06 batch_02
S07 Ovis aries right ventricle Sample collection batch02_S07 batch_02
S08 Ovis aries right ventricle Sample collection batch02_S08 batch_02
S09 Ovis aries right ventricle Sample collection batch02_S09 batch_02
S10 Ovis aries right ventricle Sample collection batch02_S10 batch_02
C01 Bos taurus right ventricle Sample collection batch03_C01 batch_03
C02 Bos taurus right ventricle Sample collection batch03_C02 batch_03
C03 Bos taurus right ventricle Sample collection batch03_C03 batch_03
C04 Bos taurus right ventricle Sample collection batch03_C04 batch_03
C05 Bos taurus right ventricle Sample collection batch03_C05 batch_03
C06 Bos taurus right ventricle Sample collection batch03_C06 batch_03
C07 Bos taurus right ventricle Sample collection batch03_C07 batch_03
C08 Bos taurus right ventricle Sample collection batch03_C08 batch_03
C09 Bos taurus right ventricle Sample collection batch03_C09 batch_03
C10 Bos taurus right ventricle Sample collection batch03_C10 batch_03
QC12 NCBITAXON:Bos taurus/NCBITAXON:Ovis aries right ventricle Sample collection batch03_QC12 batch_03
QC13 NCBITAXON:Bos taurus/NCBITAXON:Ovis aries right ventricle Sample collection batch03_QC13 batch_03
QC14 NCBITAXON:Bos taurus/NCBITAXON:Ovis aries right ventricle Sample collection batch03_QC14 batch_03
QC15 NCBITAXON:Bos taurus/NCBITAXON:Ovis aries right ventricle Sample collection batch03_QC15 batch_03
S01 Ovis aries right ventricle Sample collection batch03_S01 batch_03
S02 Ovis aries right ventricle Sample collection batch03_S02 batch_03
S03 Ovis aries right ventricle Sample collection batch03_S03 batch_03
S04 Ovis aries right ventricle Sample collection batch03_S04 batch_03
S05 Ovis aries right ventricle Sample collection batch03_S05 batch_03
S06 Ovis aries right ventricle Sample collection batch03_S06 batch_03
S07 Ovis aries right ventricle Sample collection batch03_S07 batch_03
S08 Ovis aries right ventricle Sample collection batch03_S08 batch_03
S09 Ovis aries right ventricle Sample collection batch03_S09 batch_03
S10 Ovis aries right ventricle Sample collection batch03_S10 batch_03
B02 blank blank Sample collection batch04_B02 batch_04
C01 Bos taurus right ventricle Sample collection batch04_C01 batch_04
C02 Bos taurus right ventricle Sample collection batch04_C02 batch_04
C03 Bos taurus right ventricle Sample collection batch04_C03 batch_04
C04 Bos taurus right ventricle Sample collection batch04_C04 batch_04
C05 Bos taurus right ventricle Sample collection batch04_C05 batch_04
C06 Bos taurus right ventricle Sample collection batch04_C06 batch_04
C07 Bos taurus right ventricle Sample collection batch04_C07 batch_04
C08 Bos taurus right ventricle Sample collection batch04_C08 batch_04
C09 Bos taurus right ventricle Sample collection batch04_C09 batch_04
C10 Bos taurus right ventricle Sample collection batch04_C10 batch_04
QC16 NCBITAXON:Bos taurus/NCBITAXON:Ovis aries right ventricle Sample collection batch04_QC16 batch_04
QC17 NCBITAXON:Bos taurus/NCBITAXON:Ovis aries right ventricle Sample collection batch04_QC17 batch_04
QC18 NCBITAXON:Bos taurus/NCBITAXON:Ovis aries right ventricle Sample collection batch04_QC18 batch_04
QC19 NCBITAXON:Bos taurus/NCBITAXON:Ovis aries right ventricle Sample collection batch04_QC19 batch_04
S01 Ovis aries right ventricle Sample collection batch04_S01 batch_04
S02 Ovis aries right ventricle Sample collection batch04_S02 batch_04
S03 Ovis aries right ventricle Sample collection batch04_S03 batch_04
S04 Ovis aries right ventricle Sample collection batch04_S04 batch_04
S05 Ovis aries right ventricle Sample collection batch04_S05 batch_04
S06 Ovis aries right ventricle Sample collection batch04_S06 batch_04
S07 Ovis aries right ventricle Sample collection batch04_S07 batch_04
S08 Ovis aries right ventricle Sample collection batch04_S08 batch_04
S09 Ovis aries right ventricle Sample collection batch04_S09 batch_04
S10 Ovis aries right ventricle Sample collection batch04_S10 batch_04
B03 blank blank Sample collection batch05_B03 batch_05
B04 blank blank Sample collection batch05_B04 batch_05
C01 Bos taurus right ventricle Sample collection batch05_C01 batch_05
C02 Bos taurus right ventricle Sample collection batch05_C02 batch_05
C03 Bos taurus right ventricle Sample collection batch05_C03 batch_05
C04 Bos taurus right ventricle Sample collection batch05_C04 batch_05
C05 Bos taurus right ventricle Sample collection batch05_C05 batch_05
C06 Bos taurus right ventricle Sample collection batch05_C06 batch_05
C07 Bos taurus right ventricle Sample collection batch05_C07 batch_05
C08 Bos taurus right ventricle Sample collection batch05_C08 batch_05
C09 Bos taurus right ventricle Sample collection batch05_C09 batch_05
C10 Bos taurus right ventricle Sample collection batch05_C10 batch_05
QC20 NCBITAXON:Bos taurus/NCBITAXON:Ovis aries right ventricle Sample collection batch05_QC20 batch_05
QC21 NCBITAXON:Bos taurus/NCBITAXON:Ovis aries right ventricle Sample collection batch05_QC21 batch_05
QC22 NCBITAXON:Bos taurus/NCBITAXON:Ovis aries right ventricle Sample collection batch05_QC22 batch_05
QC23 NCBITAXON:Bos taurus/NCBITAXON:Ovis aries right ventricle Sample collection batch05_QC23 batch_05
QC24 NCBITAXON:Bos taurus/NCBITAXON:Ovis aries right ventricle Sample collection batch05_QC24 batch_05
S01 Ovis aries right ventricle Sample collection batch05_S01 batch_05
S02 Ovis aries right ventricle Sample collection batch05_S02 batch_05
S03 Ovis aries right ventricle Sample collection batch05_S03 batch_05
S04 Ovis aries right ventricle Sample collection batch05_S04 batch_05
S05 Ovis aries right ventricle Sample collection batch05_S05 batch_05
S06 Ovis aries right ventricle Sample collection batch05_S06 batch_05
S07 Ovis aries right ventricle Sample collection batch05_S07 batch_05
S08 Ovis aries right ventricle Sample collection batch05_S08 batch_05
S09 Ovis aries right ventricle Sample collection batch05_S09 batch_05
S10 Ovis aries right ventricle Sample collection batch05_S10 batch_05
B05 blank blank Sample collection batch06_B05 batch_06
B06 blank blank Sample collection batch06_B06 batch_06
C01 Bos taurus right ventricle Sample collection batch06_C01 batch_06
C02 Bos taurus right ventricle Sample collection batch06_C02 batch_06
C03 Bos taurus right ventricle Sample collection batch06_C03 batch_06
C04 Bos taurus right ventricle Sample collection batch06_C04 batch_06
C05 Bos taurus right ventricle Sample collection batch06_C05 batch_06
C06 Bos taurus right ventricle Sample collection batch06_C06 batch_06
C07 Bos taurus right ventricle Sample collection batch06_C07 batch_06
C08 Bos taurus right ventricle Sample collection batch06_C08 batch_06
C09 Bos taurus right ventricle Sample collection batch06_C09 batch_06
C10 Bos taurus right ventricle Sample collection batch06_C10 batch_06
QC25 NCBITAXON:Bos taurus/NCBITAXON:Ovis aries right ventricle Sample collection batch06_QC25 batch_06
QC26 NCBITAXON:Bos taurus/NCBITAXON:Ovis aries right ventricle Sample collection batch06_QC26 batch_06
QC27 NCBITAXON:Bos taurus/NCBITAXON:Ovis aries right ventricle Sample collection batch06_QC27 batch_06
QC28 NCBITAXON:Bos taurus/NCBITAXON:Ovis aries right ventricle Sample collection batch06_QC28 batch_06
QC29 NCBITAXON:Bos taurus/NCBITAXON:Ovis aries right ventricle Sample collection batch06_QC29 batch_06
S01 Ovis aries right ventricle Sample collection batch06_S01 batch_06
S02 Ovis aries right ventricle Sample collection batch06_S02 batch_06
S03 Ovis aries right ventricle Sample collection batch06_S03 batch_06
S04 Ovis aries right ventricle Sample collection batch06_S04 batch_06
S05 Ovis aries right ventricle Sample collection batch06_S05 batch_06
S06 Ovis aries right ventricle Sample collection batch06_S06 batch_06
S07 Ovis aries right ventricle Sample collection batch06_S07 batch_06
S08 Ovis aries right ventricle Sample collection batch06_S08 batch_06
S09 Ovis aries right ventricle Sample collection batch06_S09 batch_06
S10 Ovis aries right ventricle Sample collection batch06_S10 batch_06
B07 blank blank Sample collection batch07_B07 batch_07
B08 blank blank Sample collection batch07_B08 batch_07
C01 Bos taurus right ventricle Sample collection batch07_C01 batch_07
C02 Bos taurus right ventricle Sample collection batch07_C02 batch_07
C03 Bos taurus right ventricle Sample collection batch07_C03 batch_07
C04 Bos taurus right ventricle Sample collection batch07_C04 batch_07
C05 Bos taurus right ventricle Sample collection batch07_C05 batch_07
C06 Bos taurus right ventricle Sample collection batch07_C06 batch_07
C07 Bos taurus right ventricle Sample collection batch07_C07 batch_07
C08 Bos taurus right ventricle Sample collection batch07_C08 batch_07
C09 Bos taurus right ventricle Sample collection batch07_C09 batch_07
C10 Bos taurus right ventricle Sample collection batch07_C10 batch_07
QC30 NCBITAXON:Bos taurus/NCBITAXON:Ovis aries right ventricle Sample collection batch07_QC30 batch_07
QC31 NCBITAXON:Bos taurus/NCBITAXON:Ovis aries right ventricle Sample collection batch07_QC31 batch_07
QC32 NCBITAXON:Bos taurus/NCBITAXON:Ovis aries right ventricle Sample collection batch07_QC32 batch_07
QC33 NCBITAXON:Bos taurus/NCBITAXON:Ovis aries right ventricle Sample collection batch07_QC33 batch_07
QC34 NCBITAXON:Bos taurus/NCBITAXON:Ovis aries right ventricle Sample collection batch07_QC34 batch_07
S01 Ovis aries right ventricle Sample collection batch07_S01 batch_07
S02 Ovis aries right ventricle Sample collection batch07_S02 batch_07
S03 Ovis aries right ventricle Sample collection batch07_S03 batch_07
S04 Ovis aries right ventricle Sample collection batch07_S04 batch_07
S05 Ovis aries right ventricle Sample collection batch07_S05 batch_07
S06 Ovis aries right ventricle Sample collection batch07_S06 batch_07
S07 Ovis aries right ventricle Sample collection batch07_S07 batch_07
S08 Ovis aries right ventricle Sample collection batch07_S08 batch_07
S09 Ovis aries right ventricle Sample collection batch07_S09 batch_07
S10 Ovis aries right ventricle Sample collection batch07_S10 batch_07
B09 blank blank Sample collection batch08_B09 batch_08
B10 blank blank Sample collection batch08_B10 batch_08
C01 Bos taurus right ventricle Sample collection batch08_C01 batch_08
C02 Bos taurus right ventricle Sample collection batch08_C02 batch_08
C03 Bos taurus right ventricle Sample collection batch08_C03 batch_08
C04 Bos taurus right ventricle Sample collection batch08_C04 batch_08
C05 Bos taurus right ventricle Sample collection batch08_C05 batch_08
C06 Bos taurus right ventricle Sample collection batch08_C06 batch_08
C07 Bos taurus right ventricle Sample collection batch08_C07 batch_08
C08 Bos taurus right ventricle Sample collection batch08_C08 batch_08
C09 Bos taurus right ventricle Sample collection batch08_C09 batch_08
C10 Bos taurus right ventricle Sample collection batch08_C10 batch_08
QC35 NCBITAXON:Bos taurus/NCBITAXON:Ovis aries right ventricle Sample collection batch08_QC35 batch_08
QC36 NCBITAXON:Bos taurus/NCBITAXON:Ovis aries right ventricle Sample collection batch08_QC36 batch_08
QC37 NCBITAXON:Bos taurus/NCBITAXON:Ovis aries right ventricle Sample collection batch08_QC37 batch_08
QC38 NCBITAXON:Bos taurus/NCBITAXON:Ovis aries right ventricle Sample collection batch08_QC38 batch_08
QC39 NCBITAXON:Bos taurus/NCBITAXON:Ovis aries right ventricle Sample collection batch08_QC39 batch_08
S01 Ovis aries right ventricle Sample collection batch08_S01 batch_08
S02 Ovis aries right ventricle Sample collection batch08_S02 batch_08
S03 Ovis aries right ventricle Sample collection batch08_S03 batch_08
S04 Ovis aries right ventricle Sample collection batch08_S04 batch_08
S05 Ovis aries right ventricle Sample collection batch08_S05 batch_08
S06 Ovis aries right ventricle Sample collection batch08_S06 batch_08
S07 Ovis aries right ventricle Sample collection batch08_S07 batch_08
S08 Ovis aries right ventricle Sample collection batch08_S08 batch_08
S09 Ovis aries right ventricle Sample collection batch08_S09 batch_08
S10 Ovis aries right ventricle Sample collection batch08_S10 batch_08

Assay 

Assay file name: a_MTBLS79_metabolite profiling_mass spectrometry.txt
Measurement: metabolite profiling
Technology: mass spectrometry
Platform: LTQ-FT Ultra (Thermo Scientific)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Protocol REF Data Transformation Name Derived Spectral Data File Protocol REF Calibrant list Data Transformation Name Derived Spectral Data File Protocol REF Data Transformation Name Derived Spectral Data File Protocol REF Data Transformation Name Derived Spectral Data File Protocol REF Data Transformation Name Derived Spectral Data File Protocol REF Data Transformation Name Derived Spectral Data File Protocol REF Data Transformation Name Derived Spectral Data File Protocol REF Data Transformation Name Derived Spectral Data File Protocol REF Data Transformation Name Derived Spectral Data File Metabolite Assignment File
batch01_QC01 Extraction 80:20 methanol/water other batch01_QC01 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch01_QC01 batch01_QC01__Dataset01_IRF.zip Averaging of transients batch01_QC01__Dataset02_AT batch01_QC01__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch01_QC01__Dataset03_FS batch01_QC01__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch01_QC01__Dataset05_SPL batch01_QC01__Dataset05_SPL.zip Replicate Filtering batch01_QC01__Dataset06_FPL batch01_QC01__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch01_QC02 Extraction 80:20 methanol/water other batch01_QC02 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch01_QC02 batch01_QC02__Dataset01_IRF.zip Averaging of transients batch01_QC02__Dataset02_AT batch01_QC02__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch01_QC02__Dataset03_FS batch01_QC02__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch01_QC02__Dataset05_SPL batch01_QC02__Dataset05_SPL.zip Replicate Filtering batch01_QC02__Dataset06_FPL batch01_QC02__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch01_QC03 Extraction 80:20 methanol/water other batch01_QC03 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch01_QC03 batch01_QC03__Dataset01_IRF.zip Averaging of transients batch01_QC03__Dataset02_AT batch01_QC03__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch01_QC03__Dataset03_FS batch01_QC03__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch01_QC03__Dataset05_SPL batch01_QC03__Dataset05_SPL.zip Replicate Filtering batch01_QC03__Dataset06_FPL batch01_QC03__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch01_C05 Extraction 80:20 methanol/water other batch01_C05 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch01_C05 batch01_C05__Dataset01_IRF.zip Averaging of transients batch01_C05__Dataset02_AT batch01_C05__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch01_C05__Dataset03_FS batch01_C05__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch01_C05__Dataset05_SPL batch01_C05__Dataset05_SPL.zip Replicate Filtering batch01_C05__Dataset06_FPL batch01_C05__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch01_S03 Extraction 80:20 methanol/water other batch01_S03 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch01_S03 batch01_S03__Dataset01_IRF.zip Averaging of transients Apodisation, Zero-filling and Fourier Transformation Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt Replicate Filtering Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering PQN Normalisation Missing Values Imputation - KNN Glog Transformation
batch01_S07 Extraction 80:20 methanol/water other batch01_S07 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch01_S07 batch01_S07__Dataset01_IRF.zip Averaging of transients batch01_S07__Dataset02_AT batch01_S07__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch01_S07__Dataset03_FS batch01_S07__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch01_S07__Dataset05_SPL batch01_S07__Dataset05_SPL.zip Replicate Filtering batch01_S07__Dataset06_FPL batch01_S07__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch01_C01 Extraction 80:20 methanol/water other batch01_C01 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch01_C01 batch01_C01__Dataset01_IRF.zip Averaging of transients batch01_C01__Dataset02_AT batch01_C01__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch01_C01__Dataset03_FS batch01_C01__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch01_C01__Dataset05_SPL batch01_C01__Dataset05_SPL.zip Replicate Filtering batch01_C01__Dataset06_FPL batch01_C01__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch01_C10 Extraction 80:20 methanol/water other batch01_C10 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch01_C10 batch01_C10__Dataset01_IRF.zip Averaging of transients batch01_C10__Dataset02_AT batch01_C10__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch01_C10__Dataset03_FS batch01_C10__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch01_C10__Dataset05_SPL batch01_C10__Dataset05_SPL.zip Replicate Filtering batch01_C10__Dataset06_FPL batch01_C10__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch01_QC04 Extraction 80:20 methanol/water other batch01_QC04 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch01_QC04 batch01_QC04__Dataset01_IRF.zip Averaging of transients batch01_QC04__Dataset02_AT batch01_QC04__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch01_QC04__Dataset03_FS batch01_QC04__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch01_QC04__Dataset05_SPL batch01_QC04__Dataset05_SPL.zip Replicate Filtering batch01_QC04__Dataset06_FPL batch01_QC04__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch01_S01 Extraction 80:20 methanol/water other batch01_S01 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch01_S01 batch01_S01__Dataset01_IRF.zip Averaging of transients batch01_S01__Dataset02_AT batch01_S01__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch01_S01__Dataset03_FS batch01_S01__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch01_S01__Dataset05_SPL batch01_S01__Dataset05_SPL.zip Replicate Filtering batch01_S01__Dataset06_FPL batch01_S01__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch01_C03 Extraction 80:20 methanol/water other batch01_C03 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch01_C03 batch01_C03__Dataset01_IRF.zip Averaging of transients batch01_C03__Dataset02_AT batch01_C03__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch01_C03__Dataset03_FS batch01_C03__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch01_C03__Dataset05_SPL batch01_C03__Dataset05_SPL.zip Replicate Filtering batch01_C03__Dataset06_FPL batch01_C03__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch01_S05 Extraction 80:20 methanol/water other batch01_S05 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch01_S05 batch01_S05__Dataset01_IRF.zip Averaging of transients batch01_S05__Dataset02_AT batch01_S05__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch01_S05__Dataset03_FS batch01_S05__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch01_S05__Dataset05_SPL batch01_S05__Dataset05_SPL.zip Replicate Filtering batch01_S05__Dataset06_FPL batch01_S05__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch01_C07 Extraction 80:20 methanol/water other batch01_C07 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch01_C07 batch01_C07__Dataset01_IRF.zip Averaging of transients batch01_C07__Dataset02_AT batch01_C07__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch01_C07__Dataset03_FS batch01_C07__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch01_C07__Dataset05_SPL batch01_C07__Dataset05_SPL.zip Replicate Filtering batch01_C07__Dataset06_FPL batch01_C07__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch01_S06 Extraction 80:20 methanol/water other batch01_S06 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch01_S06 batch01_S06__Dataset01_IRF.zip Averaging of transients batch01_S06__Dataset02_AT batch01_S06__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch01_S06__Dataset03_FS batch01_S06__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch01_S06__Dataset05_SPL batch01_S06__Dataset05_SPL.zip Replicate Filtering batch01_S06__Dataset06_FPL batch01_S06__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch01_QC05 Extraction 80:20 methanol/water other batch01_QC05 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch01_QC05 batch01_QC05__Dataset01_IRF.zip Averaging of transients batch01_QC05__Dataset02_AT batch01_QC05__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch01_QC05__Dataset03_FS batch01_QC05__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch01_QC05__Dataset05_SPL batch01_QC05__Dataset05_SPL.zip Replicate Filtering batch01_QC05__Dataset06_FPL batch01_QC05__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch01_C08 Extraction 80:20 methanol/water other batch01_C08 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch01_C08 batch01_C08__Dataset01_IRF.zip Averaging of transients batch01_C08__Dataset02_AT batch01_C08__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch01_C08__Dataset03_FS batch01_C08__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch01_C08__Dataset05_SPL batch01_C08__Dataset05_SPL.zip Replicate Filtering batch01_C08__Dataset06_FPL batch01_C08__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch01_C06 Extraction 80:20 methanol/water other batch01_C06 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch01_C06 batch01_C06__Dataset01_IRF.zip Averaging of transients batch01_C06__Dataset02_AT batch01_C06__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch01_C06__Dataset03_FS batch01_C06__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch01_C06__Dataset05_SPL batch01_C06__Dataset05_SPL.zip Replicate Filtering batch01_C06__Dataset06_FPL batch01_C06__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch01_S02 Extraction 80:20 methanol/water other batch01_S02 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch01_S02 batch01_S02__Dataset01_IRF.zip Averaging of transients batch01_S02__Dataset02_AT batch01_S02__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch01_S02__Dataset03_FS batch01_S02__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch01_S02__Dataset05_SPL batch01_S02__Dataset05_SPL.zip Replicate Filtering batch01_S02__Dataset06_FPL batch01_S02__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch01_S09 Extraction 80:20 methanol/water other batch01_S09 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch01_S09 batch01_S09__Dataset01_IRF.zip Averaging of transients batch01_S09__Dataset02_AT batch01_S09__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch01_S09__Dataset03_FS batch01_S09__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch01_S09__Dataset05_SPL batch01_S09__Dataset05_SPL.zip Replicate Filtering batch01_S09__Dataset06_FPL batch01_S09__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch01_C02 Extraction 80:20 methanol/water other batch01_C02 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch01_C02 batch01_C02__Dataset01_IRF.zip Averaging of transients batch01_C02__Dataset02_AT batch01_C02__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch01_C02__Dataset03_FS batch01_C02__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch01_C02__Dataset05_SPL batch01_C02__Dataset05_SPL.zip Replicate Filtering batch01_C02__Dataset06_FPL batch01_C02__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch01_QC06 Extraction 80:20 methanol/water other batch01_QC06 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch01_QC06 batch01_QC06__Dataset01_IRF.zip Averaging of transients batch01_QC06__Dataset02_AT batch01_QC06__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch01_QC06__Dataset03_FS batch01_QC06__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch01_QC06__Dataset05_SPL batch01_QC06__Dataset05_SPL.zip Replicate Filtering batch01_QC06__Dataset06_FPL batch01_QC06__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch01_S04 Extraction 80:20 methanol/water other batch01_S04 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch01_S04 batch01_S04__Dataset01_IRF.zip Averaging of transients batch01_S04__Dataset02_AT batch01_S04__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch01_S04__Dataset03_FS batch01_S04__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch01_S04__Dataset05_SPL batch01_S04__Dataset05_SPL.zip Replicate Filtering batch01_S04__Dataset06_FPL batch01_S04__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch01_S08 Extraction 80:20 methanol/water other batch01_S08 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch01_S08 batch01_S08__Dataset01_IRF.zip Averaging of transients batch01_S08__Dataset02_AT batch01_S08__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch01_S08__Dataset03_FS batch01_S08__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch01_S08__Dataset05_SPL batch01_S08__Dataset05_SPL.zip Replicate Filtering batch01_S08__Dataset06_FPL batch01_S08__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch01_C04 Extraction 80:20 methanol/water other batch01_C04 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch01_C04 batch01_C04__Dataset01_IRF.zip Averaging of transients batch01_C04__Dataset02_AT batch01_C04__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch01_C04__Dataset03_FS batch01_C04__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch01_C04__Dataset05_SPL batch01_C04__Dataset05_SPL.zip Replicate Filtering batch01_C04__Dataset06_FPL batch01_C04__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch01_S10 Extraction 80:20 methanol/water other batch01_S10 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch01_S10 batch01_S10__Dataset01_IRF.zip Averaging of transients batch01_S10__Dataset02_AT batch01_S10__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch01_S10__Dataset03_FS batch01_S10__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch01_S10__Dataset05_SPL batch01_S10__Dataset05_SPL.zip Replicate Filtering batch01_S10__Dataset06_FPL batch01_S10__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch01_C09 Extraction 80:20 methanol/water other batch01_C09 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch01_C09 batch01_C09__Dataset01_IRF.zip Averaging of transients batch01_C09__Dataset02_AT batch01_C09__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch01_C09__Dataset03_FS batch01_C09__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch01_C09__Dataset05_SPL batch01_C09__Dataset05_SPL.zip Replicate Filtering batch01_C09__Dataset06_FPL batch01_C09__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch01_QC07 Extraction 80:20 methanol/water other batch01_QC07 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch01_QC07 batch01_QC07__Dataset01_IRF.zip Averaging of transients batch01_QC07__Dataset02_AT batch01_QC07__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch01_QC07__Dataset03_FS batch01_QC07__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch01_QC07__Dataset05_SPL batch01_QC07__Dataset05_SPL.zip Replicate Filtering batch01_QC07__Dataset06_FPL batch01_QC07__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch02_C05 Extraction 80:20 methanol/water other batch02_C05 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch02_C05 batch02_C05__Dataset01_IRF.zip Averaging of transients batch02_C05__Dataset02_AT batch02_C05__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch02_C05__Dataset03_FS batch02_C05__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch02_C05__Dataset05_SPL batch02_C05__Dataset05_SPL.zip Replicate Filtering batch02_C05__Dataset06_FPL batch02_C05__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch02_S03 Extraction 80:20 methanol/water other batch02_S03 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch02_S03 batch02_S03__Dataset01_IRF.zip Averaging of transients batch02_S03__Dataset02_AT batch02_S03__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch02_S03__Dataset03_FS batch02_S03__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch02_S03__Dataset05_SPL batch02_S03__Dataset05_SPL.zip Replicate Filtering batch02_S03__Dataset06_FPL batch02_S03__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch02_S07 Extraction 80:20 methanol/water other batch02_S07 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch02_S07 batch02_S07__Dataset01_IRF.zip Averaging of transients batch02_S07__Dataset02_AT batch02_S07__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch02_S07__Dataset03_FS batch02_S07__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch02_S07__Dataset05_SPL batch02_S07__Dataset05_SPL.zip Replicate Filtering batch02_S07__Dataset06_FPL batch02_S07__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch02_C01 Extraction 80:20 methanol/water other batch02_C01 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch02_C01 batch02_C01__Dataset01_IRF.zip Averaging of transients batch02_C01__Dataset02_AT batch02_C01__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch02_C01__Dataset03_FS batch02_C01__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch02_C01__Dataset05_SPL batch02_C01__Dataset05_SPL.zip Replicate Filtering batch02_C01__Dataset06_FPL batch02_C01__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch02_C10 Extraction 80:20 methanol/water other batch02_C10 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch02_C10 batch02_C10__Dataset01_IRF.zip Averaging of transients batch02_C10__Dataset02_AT batch02_C10__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch02_C10__Dataset03_FS batch02_C10__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch02_C10__Dataset05_SPL batch02_C10__Dataset05_SPL.zip Replicate Filtering batch02_C10__Dataset06_FPL batch02_C10__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch02_QC08 Extraction 80:20 methanol/water other batch02_QC08 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch02_QC08 batch02_QC08__Dataset01_IRF.zip Averaging of transients batch02_QC08__Dataset02_AT batch02_QC08__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch02_QC08__Dataset03_FS batch02_QC08__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch02_QC08__Dataset05_SPL batch02_QC08__Dataset05_SPL.zip Replicate Filtering batch02_QC08__Dataset06_FPL batch02_QC08__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch02_S01 Extraction 80:20 methanol/water other batch02_S01 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch02_S01 batch02_S01__Dataset01_IRF.zip Averaging of transients batch02_S01__Dataset02_AT batch02_S01__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch02_S01__Dataset03_FS batch02_S01__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch02_S01__Dataset05_SPL batch02_S01__Dataset05_SPL.zip Replicate Filtering batch02_S01__Dataset06_FPL batch02_S01__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch02_C03 Extraction 80:20 methanol/water other batch02_C03 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch02_C03 batch02_C03__Dataset01_IRF.zip Averaging of transients batch02_C03__Dataset02_AT batch02_C03__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch02_C03__Dataset03_FS batch02_C03__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch02_C03__Dataset05_SPL batch02_C03__Dataset05_SPL.zip Replicate Filtering batch02_C03__Dataset06_FPL batch02_C03__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch02_S05 Extraction 80:20 methanol/water other batch02_S05 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch02_S05 batch02_S05__Dataset01_IRF.zip Averaging of transients batch02_S05__Dataset02_AT batch02_S05__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch02_S05__Dataset03_FS batch02_S05__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch02_S05__Dataset05_SPL batch02_S05__Dataset05_SPL.zip Replicate Filtering batch02_S05__Dataset06_FPL batch02_S05__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch02_C07 Extraction 80:20 methanol/water other batch02_C07 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch02_C07 batch02_C07__Dataset01_IRF.zip Averaging of transients batch02_C07__Dataset02_AT batch02_C07__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch02_C07__Dataset03_FS batch02_C07__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch02_C07__Dataset05_SPL batch02_C07__Dataset05_SPL.zip Replicate Filtering batch02_C07__Dataset06_FPL batch02_C07__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch02_S06 Extraction 80:20 methanol/water other batch02_S06 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch02_S06 batch02_S06__Dataset01_IRF.zip Averaging of transients batch02_S06__Dataset02_AT batch02_S06__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch02_S06__Dataset03_FS batch02_S06__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch02_S06__Dataset05_SPL batch02_S06__Dataset05_SPL.zip Replicate Filtering batch02_S06__Dataset06_FPL batch02_S06__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch02_QC09 Extraction 80:20 methanol/water other batch02_QC09 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch02_QC09 batch02_QC09__Dataset01_IRF.zip Averaging of transients batch02_QC09__Dataset02_AT batch02_QC09__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch02_QC09__Dataset03_FS batch02_QC09__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch02_QC09__Dataset05_SPL batch02_QC09__Dataset05_SPL.zip Replicate Filtering batch02_QC09__Dataset06_FPL batch02_QC09__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch02_C08 Extraction 80:20 methanol/water other batch02_C08 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch02_C08 batch02_C08__Dataset01_IRF.zip Averaging of transients batch02_C08__Dataset02_AT batch02_C08__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch02_C08__Dataset03_FS batch02_C08__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch02_C08__Dataset05_SPL batch02_C08__Dataset05_SPL.zip Replicate Filtering batch02_C08__Dataset06_FPL batch02_C08__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch02_C06 Extraction 80:20 methanol/water other batch02_C06 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch02_C06 batch02_C06__Dataset01_IRF.zip Averaging of transients batch02_C06__Dataset02_AT batch02_C06__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch02_C06__Dataset03_FS batch02_C06__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch02_C06__Dataset05_SPL batch02_C06__Dataset05_SPL.zip Replicate Filtering batch02_C06__Dataset06_FPL batch02_C06__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch02_S02 Extraction 80:20 methanol/water other batch02_S02 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch02_S02 batch02_S02__Dataset01_IRF.zip Averaging of transients batch02_S02__Dataset02_AT batch02_S02__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch02_S02__Dataset03_FS batch02_S02__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch02_S02__Dataset05_SPL batch02_S02__Dataset05_SPL.zip Replicate Filtering batch02_S02__Dataset06_FPL batch02_S02__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch02_S09 Extraction 80:20 methanol/water other batch02_S09 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch02_S09 batch02_S09__Dataset01_IRF.zip Averaging of transients batch02_S09__Dataset02_AT batch02_S09__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch02_S09__Dataset03_FS batch02_S09__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch02_S09__Dataset05_SPL batch02_S09__Dataset05_SPL.zip Replicate Filtering batch02_S09__Dataset06_FPL batch02_S09__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch02_C02 Extraction 80:20 methanol/water other batch02_C02 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch02_C02 batch02_C02__Dataset01_IRF.zip Averaging of transients batch02_C02__Dataset02_AT batch02_C02__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch02_C02__Dataset03_FS batch02_C02__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch02_C02__Dataset05_SPL batch02_C02__Dataset05_SPL.zip Replicate Filtering batch02_C02__Dataset06_FPL batch02_C02__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch02_QC10 Extraction 80:20 methanol/water other batch02_QC10 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch02_QC10 batch02_QC10__Dataset01_IRF.zip Averaging of transients batch02_QC10__Dataset02_AT batch02_QC10__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch02_QC10__Dataset03_FS batch02_QC10__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch02_QC10__Dataset05_SPL batch02_QC10__Dataset05_SPL.zip Replicate Filtering batch02_QC10__Dataset06_FPL batch02_QC10__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch02_S04 Extraction 80:20 methanol/water other batch02_S04 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch02_S04 batch02_S04__Dataset01_IRF.zip Averaging of transients batch02_S04__Dataset02_AT batch02_S04__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch02_S04__Dataset03_FS batch02_S04__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch02_S04__Dataset05_SPL batch02_S04__Dataset05_SPL.zip Replicate Filtering batch02_S04__Dataset06_FPL batch02_S04__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch02_S08 Extraction 80:20 methanol/water other batch02_S08 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch02_S08 batch02_S08__Dataset01_IRF.zip Averaging of transients batch02_S08__Dataset02_AT batch02_S08__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch02_S08__Dataset03_FS batch02_S08__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch02_S08__Dataset05_SPL batch02_S08__Dataset05_SPL.zip Replicate Filtering batch02_S08__Dataset06_FPL batch02_S08__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch02_C04 Extraction 80:20 methanol/water other batch02_C04 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch02_C04 batch02_C04__Dataset01_IRF.zip Averaging of transients batch02_C04__Dataset02_AT batch02_C04__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch02_C04__Dataset03_FS batch02_C04__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch02_C04__Dataset05_SPL batch02_C04__Dataset05_SPL.zip Replicate Filtering batch02_C04__Dataset06_FPL batch02_C04__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch02_S10 Extraction 80:20 methanol/water other batch02_S10 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch02_S10 batch02_S10__Dataset01_IRF.zip Averaging of transients batch02_S10__Dataset02_AT batch02_S10__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch02_S10__Dataset03_FS batch02_S10__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch02_S10__Dataset05_SPL batch02_S10__Dataset05_SPL.zip Replicate Filtering batch02_S10__Dataset06_FPL batch02_S10__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch02_C09 Extraction 80:20 methanol/water other batch02_C09 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch02_C09 batch02_C09__Dataset01_IRF.zip Averaging of transients batch02_C09__Dataset02_AT batch02_C09__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch02_C09__Dataset03_FS batch02_C09__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch02_C09__Dataset05_SPL batch02_C09__Dataset05_SPL.zip Replicate Filtering batch02_C09__Dataset06_FPL batch02_C09__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch02_QC11 Extraction 80:20 methanol/water other batch02_QC11 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch02_QC11 batch02_QC11__Dataset01_IRF.zip Averaging of transients batch02_QC11__Dataset02_AT batch02_QC11__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch02_QC11__Dataset03_FS batch02_QC11__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch02_QC11__Dataset05_SPL batch02_QC11__Dataset05_SPL.zip Replicate Filtering batch02_QC11__Dataset06_FPL batch02_QC11__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch03_C05 Extraction 80:20 methanol/water other batch03_C05 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch03_C05 batch03_C05__Dataset01_IRF.zip Averaging of transients batch03_C05__Dataset02_AT batch03_C05__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch03_C05__Dataset03_FS batch03_C05__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch03_C05__Dataset05_SPL batch03_C05__Dataset05_SPL.zip Replicate Filtering batch03_C05__Dataset06_FPL batch03_C05__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch03_S03 Extraction 80:20 methanol/water other batch03_S03 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch03_S03 batch03_S03__Dataset01_IRF.zip Averaging of transients batch03_S03__Dataset02_AT batch03_S03__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch03_S03__Dataset03_FS batch03_S03__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch03_S03__Dataset05_SPL batch03_S03__Dataset05_SPL.zip Replicate Filtering batch03_S03__Dataset06_FPL batch03_S03__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch03_S07 Extraction 80:20 methanol/water other batch03_S07 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch03_S07 batch03_S07__Dataset01_IRF.zip Averaging of transients batch03_S07__Dataset02_AT batch03_S07__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch03_S07__Dataset03_FS batch03_S07__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch03_S07__Dataset05_SPL batch03_S07__Dataset05_SPL.zip Replicate Filtering batch03_S07__Dataset06_FPL batch03_S07__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch03_C01 Extraction 80:20 methanol/water other batch03_C01 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch03_C01 batch03_C01__Dataset01_IRF.zip Averaging of transients batch03_C01__Dataset02_AT batch03_C01__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch03_C01__Dataset03_FS batch03_C01__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch03_C01__Dataset05_SPL batch03_C01__Dataset05_SPL.zip Replicate Filtering batch03_C01__Dataset06_FPL batch03_C01__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch03_C10 Extraction 80:20 methanol/water other batch03_C10 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch03_C10 batch03_C10__Dataset01_IRF.zip Averaging of transients batch03_C10__Dataset02_AT batch03_C10__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch03_C10__Dataset03_FS batch03_C10__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch03_C10__Dataset05_SPL batch03_C10__Dataset05_SPL.zip Replicate Filtering batch03_C10__Dataset06_FPL batch03_C10__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch03_QC12 Extraction 80:20 methanol/water other batch03_QC12 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch03_QC12 batch03_QC12__Dataset01_IRF.zip Averaging of transients batch03_QC12__Dataset02_AT batch03_QC12__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch03_QC12__Dataset03_FS batch03_QC12__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch03_QC12__Dataset05_SPL batch03_QC12__Dataset05_SPL.zip Replicate Filtering batch03_QC12__Dataset06_FPL batch03_QC12__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch03_S01 Extraction 80:20 methanol/water other batch03_S01 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch03_S01 batch03_S01__Dataset01_IRF.zip Averaging of transients batch03_S01__Dataset02_AT batch03_S01__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch03_S01__Dataset03_FS batch03_S01__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch03_S01__Dataset05_SPL batch03_S01__Dataset05_SPL.zip Replicate Filtering batch03_S01__Dataset06_FPL batch03_S01__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch03_C03 Extraction 80:20 methanol/water other batch03_C03 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch03_C03 batch03_C03__Dataset01_IRF.zip Averaging of transients batch03_C03__Dataset02_AT batch03_C03__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch03_C03__Dataset03_FS batch03_C03__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch03_C03__Dataset05_SPL batch03_C03__Dataset05_SPL.zip Replicate Filtering batch03_C03__Dataset06_FPL batch03_C03__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch03_S05 Extraction 80:20 methanol/water other batch03_S05 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch03_S05 batch03_S05__Dataset01_IRF.zip Averaging of transients batch03_S05__Dataset02_AT batch03_S05__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch03_S05__Dataset03_FS batch03_S05__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch03_S05__Dataset05_SPL batch03_S05__Dataset05_SPL.zip Replicate Filtering batch03_S05__Dataset06_FPL batch03_S05__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch03_C07 Extraction 80:20 methanol/water other batch03_C07 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch03_C07 batch03_C07__Dataset01_IRF.zip Averaging of transients batch03_C07__Dataset02_AT batch03_C07__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch03_C07__Dataset03_FS batch03_C07__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch03_C07__Dataset05_SPL batch03_C07__Dataset05_SPL.zip Replicate Filtering batch03_C07__Dataset06_FPL batch03_C07__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch03_S06 Extraction 80:20 methanol/water other batch03_S06 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch03_S06 batch03_S06__Dataset01_IRF.zip Averaging of transients batch03_S06__Dataset02_AT batch03_S06__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch03_S06__Dataset03_FS batch03_S06__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch03_S06__Dataset05_SPL batch03_S06__Dataset05_SPL.zip Replicate Filtering batch03_S06__Dataset06_FPL batch03_S06__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch03_QC13 Extraction 80:20 methanol/water other batch03_QC13 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch03_QC13 batch03_QC13__Dataset01_IRF.zip Averaging of transients batch03_QC13__Dataset02_AT batch03_QC13__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch03_QC13__Dataset03_FS batch03_QC13__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch03_QC13__Dataset05_SPL batch03_QC13__Dataset05_SPL.zip Replicate Filtering batch03_QC13__Dataset06_FPL batch03_QC13__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch03_C08 Extraction 80:20 methanol/water other batch03_C08 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch03_C08 batch03_C08__Dataset01_IRF.zip Averaging of transients batch03_C08__Dataset02_AT batch03_C08__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch03_C08__Dataset03_FS batch03_C08__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch03_C08__Dataset05_SPL batch03_C08__Dataset05_SPL.zip Replicate Filtering batch03_C08__Dataset06_FPL batch03_C08__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch03_C06 Extraction 80:20 methanol/water other batch03_C06 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch03_C06 batch03_C06__Dataset01_IRF.zip Averaging of transients batch03_C06__Dataset02_AT batch03_C06__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch03_C06__Dataset03_FS batch03_C06__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch03_C06__Dataset05_SPL batch03_C06__Dataset05_SPL.zip Replicate Filtering batch03_C06__Dataset06_FPL batch03_C06__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch03_S02 Extraction 80:20 methanol/water other batch03_S02 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch03_S02 batch03_S02__Dataset01_IRF.zip Averaging of transients batch03_S02__Dataset02_AT batch03_S02__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch03_S02__Dataset03_FS batch03_S02__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch03_S02__Dataset05_SPL batch03_S02__Dataset05_SPL.zip Replicate Filtering batch03_S02__Dataset06_FPL batch03_S02__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch03_S09 Extraction 80:20 methanol/water other batch03_S09 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch03_S09 batch03_S09__Dataset01_IRF.zip Averaging of transients batch03_S09__Dataset02_AT batch03_S09__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch03_S09__Dataset03_FS batch03_S09__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch03_S09__Dataset05_SPL batch03_S09__Dataset05_SPL.zip Replicate Filtering batch03_S09__Dataset06_FPL batch03_S09__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch03_C02 Extraction 80:20 methanol/water other batch03_C02 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch03_C02 batch03_C02__Dataset01_IRF.zip Averaging of transients batch03_C02__Dataset02_AT batch03_C02__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch03_C02__Dataset03_FS batch03_C02__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch03_C02__Dataset05_SPL batch03_C02__Dataset05_SPL.zip Replicate Filtering batch03_C02__Dataset06_FPL batch03_C02__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch03_QC14 Extraction 80:20 methanol/water other batch03_QC14 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch03_QC14 batch03_QC14__Dataset01_IRF.zip Averaging of transients batch03_QC14__Dataset02_AT batch03_QC14__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch03_QC14__Dataset03_FS batch03_QC14__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch03_QC14__Dataset05_SPL batch03_QC14__Dataset05_SPL.zip Replicate Filtering batch03_QC14__Dataset06_FPL batch03_QC14__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch03_S04 Extraction 80:20 methanol/water other batch03_S04 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch03_S04 batch03_S04__Dataset01_IRF.zip Averaging of transients batch03_S04__Dataset02_AT batch03_S04__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch03_S04__Dataset03_FS batch03_S04__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch03_S04__Dataset05_SPL batch03_S04__Dataset05_SPL.zip Replicate Filtering batch03_S04__Dataset06_FPL batch03_S04__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch03_S08 Extraction 80:20 methanol/water other batch03_S08 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch03_S08 batch03_S08__Dataset01_IRF.zip Averaging of transients batch03_S08__Dataset02_AT batch03_S08__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch03_S08__Dataset03_FS batch03_S08__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch03_S08__Dataset05_SPL batch03_S08__Dataset05_SPL.zip Replicate Filtering batch03_S08__Dataset06_FPL batch03_S08__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch03_C04 Extraction 80:20 methanol/water other batch03_C04 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch03_C04 batch03_C04__Dataset01_IRF.zip Averaging of transients batch03_C04__Dataset02_AT batch03_C04__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch03_C04__Dataset03_FS batch03_C04__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch03_C04__Dataset05_SPL batch03_C04__Dataset05_SPL.zip Replicate Filtering batch03_C04__Dataset06_FPL batch03_C04__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch03_S10 Extraction 80:20 methanol/water other batch03_S10 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch03_S10 batch03_S10__Dataset01_IRF.zip Averaging of transients batch03_S10__Dataset02_AT batch03_S10__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch03_S10__Dataset03_FS batch03_S10__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch03_S10__Dataset05_SPL batch03_S10__Dataset05_SPL.zip Replicate Filtering batch03_S10__Dataset06_FPL batch03_S10__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch03_C09 Extraction 80:20 methanol/water other batch03_C09 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch03_C09 batch03_C09__Dataset01_IRF.zip Averaging of transients batch03_C09__Dataset02_AT batch03_C09__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch03_C09__Dataset03_FS batch03_C09__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch03_C09__Dataset05_SPL batch03_C09__Dataset05_SPL.zip Replicate Filtering batch03_C09__Dataset06_FPL batch03_C09__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch03_QC15 Extraction 80:20 methanol/water other batch03_QC15 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch03_QC15 batch03_QC15__Dataset01_IRF.zip Averaging of transients batch03_QC15__Dataset02_AT batch03_QC15__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch03_QC15__Dataset03_FS batch03_QC15__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch03_QC15__Dataset05_SPL batch03_QC15__Dataset05_SPL.zip Replicate Filtering batch03_QC15__Dataset06_FPL batch03_QC15__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch04_C05 Extraction 80:20 methanol/water other batch04_C05 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch04_C05 batch04_C05__Dataset01_IRF.zip Averaging of transients batch04_C05__Dataset02_AT batch04_C05__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch04_C05__Dataset03_FS batch04_C05__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch04_C05__Dataset05_SPL batch04_C05__Dataset05_SPL.zip Replicate Filtering batch04_C05__Dataset06_FPL batch04_C05__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch04_S03 Extraction 80:20 methanol/water other batch04_S03 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch04_S03 batch04_S03__Dataset01_IRF.zip Averaging of transients batch04_S03__Dataset02_AT batch04_S03__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch04_S03__Dataset03_FS batch04_S03__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch04_S03__Dataset05_SPL batch04_S03__Dataset05_SPL.zip Replicate Filtering batch04_S03__Dataset06_FPL batch04_S03__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch04_S07 Extraction 80:20 methanol/water other batch04_S07 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch04_S07 batch04_S07__Dataset01_IRF.zip Averaging of transients batch04_S07__Dataset02_AT batch04_S07__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch04_S07__Dataset03_FS batch04_S07__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch04_S07__Dataset05_SPL batch04_S07__Dataset05_SPL.zip Replicate Filtering batch04_S07__Dataset06_FPL batch04_S07__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch04_C01 Extraction 80:20 methanol/water other batch04_C01 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch04_C01 batch04_C01__Dataset01_IRF.zip Averaging of transients batch04_C01__Dataset02_AT batch04_C01__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch04_C01__Dataset03_FS batch04_C01__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch04_C01__Dataset05_SPL batch04_C01__Dataset05_SPL.zip Replicate Filtering batch04_C01__Dataset06_FPL batch04_C01__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch04_C10 Extraction 80:20 methanol/water other batch04_C10 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch04_C10 batch04_C10__Dataset01_IRF.zip Averaging of transients batch04_C10__Dataset02_AT batch04_C10__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch04_C10__Dataset03_FS batch04_C10__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch04_C10__Dataset05_SPL batch04_C10__Dataset05_SPL.zip Replicate Filtering batch04_C10__Dataset06_FPL batch04_C10__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch04_QC16 Extraction 80:20 methanol/water other batch04_QC16 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch04_QC16 batch04_QC16__Dataset01_IRF.zip Averaging of transients batch04_QC16__Dataset02_AT batch04_QC16__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch04_QC16__Dataset03_FS batch04_QC16__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch04_QC16__Dataset05_SPL batch04_QC16__Dataset05_SPL.zip Replicate Filtering batch04_QC16__Dataset06_FPL batch04_QC16__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch04_S01 Extraction 80:20 methanol/water other batch04_S01 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch04_S01 batch04_S01__Dataset01_IRF.zip Averaging of transients batch04_S01__Dataset02_AT batch04_S01__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch04_S01__Dataset03_FS batch04_S01__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch04_S01__Dataset05_SPL batch04_S01__Dataset05_SPL.zip Replicate Filtering batch04_S01__Dataset06_FPL batch04_S01__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch04_C03 Extraction 80:20 methanol/water other batch04_C03 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch04_C03 batch04_C03__Dataset01_IRF.zip Averaging of transients batch04_C03__Dataset02_AT batch04_C03__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch04_C03__Dataset03_FS batch04_C03__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch04_C03__Dataset05_SPL batch04_C03__Dataset05_SPL.zip Replicate Filtering batch04_C03__Dataset06_FPL batch04_C03__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch04_S05 Extraction 80:20 methanol/water other batch04_S05 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch04_S05 batch04_S05__Dataset01_IRF.zip Averaging of transients batch04_S05__Dataset02_AT batch04_S05__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch04_S05__Dataset03_FS batch04_S05__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch04_S05__Dataset05_SPL batch04_S05__Dataset05_SPL.zip Replicate Filtering batch04_S05__Dataset06_FPL batch04_S05__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch04_C07 Extraction 80:20 methanol/water other batch04_C07 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch04_C07 batch04_C07__Dataset01_IRF.zip Averaging of transients batch04_C07__Dataset02_AT batch04_C07__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch04_C07__Dataset03_FS batch04_C07__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch04_C07__Dataset05_SPL batch04_C07__Dataset05_SPL.zip Replicate Filtering batch04_C07__Dataset06_FPL batch04_C07__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch04_S06 Extraction 80:20 methanol/water other batch04_S06 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch04_S06 batch04_S06__Dataset01_IRF.zip Averaging of transients batch04_S06__Dataset02_AT batch04_S06__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch04_S06__Dataset03_FS batch04_S06__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch04_S06__Dataset05_SPL batch04_S06__Dataset05_SPL.zip Replicate Filtering batch04_S06__Dataset06_FPL batch04_S06__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch04_QC17 Extraction 80:20 methanol/water other batch04_QC17 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch04_QC17 batch04_QC17__Dataset01_IRF.zip Averaging of transients batch04_QC17__Dataset02_AT batch04_QC17__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch04_QC17__Dataset03_FS batch04_QC17__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch04_QC17__Dataset05_SPL batch04_QC17__Dataset05_SPL.zip Replicate Filtering batch04_QC17__Dataset06_FPL batch04_QC17__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch04_C08 Extraction 80:20 methanol/water other batch04_C08 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch04_C08 batch04_C08__Dataset01_IRF.zip Averaging of transients batch04_C08__Dataset02_AT batch04_C08__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch04_C08__Dataset03_FS batch04_C08__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch04_C08__Dataset05_SPL batch04_C08__Dataset05_SPL.zip Replicate Filtering batch04_C08__Dataset06_FPL batch04_C08__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch04_C06 Extraction 80:20 methanol/water other batch04_C06 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch04_C06 batch04_C06__Dataset01_IRF.zip Averaging of transients batch04_C06__Dataset02_AT batch04_C06__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch04_C06__Dataset03_FS batch04_C06__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch04_C06__Dataset05_SPL batch04_C06__Dataset05_SPL.zip Replicate Filtering batch04_C06__Dataset06_FPL batch04_C06__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch04_S02 Extraction 80:20 methanol/water other batch04_S02 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch04_S02 batch04_S02__Dataset01_IRF.zip Averaging of transients batch04_S02__Dataset02_AT batch04_S02__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch04_S02__Dataset03_FS batch04_S02__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch04_S02__Dataset05_SPL batch04_S02__Dataset05_SPL.zip Replicate Filtering batch04_S02__Dataset06_FPL batch04_S02__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch04_S09 Extraction 80:20 methanol/water other batch04_S09 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch04_S09 batch04_S09__Dataset01_IRF.zip Averaging of transients batch04_S09__Dataset02_AT batch04_S09__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch04_S09__Dataset03_FS batch04_S09__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch04_S09__Dataset05_SPL batch04_S09__Dataset05_SPL.zip Replicate Filtering batch04_S09__Dataset06_FPL batch04_S09__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch04_C02 Extraction 80:20 methanol/water other batch04_C02 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch04_C02 batch04_C02__Dataset01_IRF.zip Averaging of transients batch04_C02__Dataset02_AT batch04_C02__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch04_C02__Dataset03_FS batch04_C02__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch04_C02__Dataset05_SPL batch04_C02__Dataset05_SPL.zip Replicate Filtering batch04_C02__Dataset06_FPL batch04_C02__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch04_QC18 Extraction 80:20 methanol/water other batch04_QC18 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch04_QC18 batch04_QC18__Dataset01_IRF.zip Averaging of transients batch04_QC18__Dataset02_AT batch04_QC18__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch04_QC18__Dataset03_FS batch04_QC18__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch04_QC18__Dataset05_SPL batch04_QC18__Dataset05_SPL.zip Replicate Filtering batch04_QC18__Dataset06_FPL batch04_QC18__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch04_S04 Extraction 80:20 methanol/water other batch04_S04 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch04_S04 batch04_S04__Dataset01_IRF.zip Averaging of transients Apodisation, Zero-filling and Fourier Transformation Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt Replicate Filtering Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering PQN Normalisation Missing Values Imputation - KNN Glog Transformation
batch04_S08 Extraction 80:20 methanol/water other batch04_S08 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch04_S08 batch04_S08__Dataset01_IRF.zip Averaging of transients batch04_S08__Dataset02_AT batch04_S08__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch04_S08__Dataset03_FS batch04_S08__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch04_S08__Dataset05_SPL batch04_S08__Dataset05_SPL.zip Replicate Filtering batch04_S08__Dataset06_FPL batch04_S08__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch04_C04 Extraction 80:20 methanol/water other batch04_C04 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch04_C04 batch04_C04__Dataset01_IRF.zip Averaging of transients batch04_C04__Dataset02_AT batch04_C04__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch04_C04__Dataset03_FS batch04_C04__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch04_C04__Dataset05_SPL batch04_C04__Dataset05_SPL.zip Replicate Filtering batch04_C04__Dataset06_FPL batch04_C04__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch04_S10 Extraction 80:20 methanol/water other batch04_S10 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch04_S10 batch04_S10__Dataset01_IRF.zip Averaging of transients batch04_S10__Dataset02_AT batch04_S10__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch04_S10__Dataset03_FS batch04_S10__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch04_S10__Dataset05_SPL batch04_S10__Dataset05_SPL.zip Replicate Filtering batch04_S10__Dataset06_FPL batch04_S10__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch04_C09 Extraction 80:20 methanol/water other batch04_C09 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch04_C09 batch04_C09__Dataset01_IRF.zip Averaging of transients Apodisation, Zero-filling and Fourier Transformation Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt Replicate Filtering Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering PQN Normalisation Missing Values Imputation - KNN Glog Transformation
batch04_QC19 Extraction 80:20 methanol/water other batch04_QC19 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch04_QC19 batch04_QC19__Dataset01_IRF.zip Averaging of transients batch04_QC19__Dataset02_AT batch04_QC19__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch04_QC19__Dataset03_FS batch04_QC19__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch04_QC19__Dataset05_SPL batch04_QC19__Dataset05_SPL.zip Replicate Filtering batch04_QC19__Dataset06_FPL batch04_QC19__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch04_B02 Extraction 80:20 methanol/water other batch04_B02 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch04_B02 batch04_B02__Dataset01_IRF.zip Averaging of transients batch04_B02__Dataset02_AT batch04_B02__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch04_B02__Dataset03_FS batch04_B02__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch04_B02__Dataset05_SPL batch04_B02__Dataset05_SPL.zip Replicate Filtering batch04_B02__Dataset06_FPL batch04_B02__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch05_B03 Extraction 80:20 methanol/water other batch05_B03 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch05_B03 batch05_B03__Dataset01_IRF.zip Averaging of transients batch05_B03__Dataset02_AT batch05_B03__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch05_B03__Dataset03_FS batch05_B03__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch05_B03__Dataset05_SPL batch05_B03__Dataset05_SPL.zip Replicate Filtering batch05_B03__Dataset06_FPL batch05_B03__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch05_QC20 Extraction 80:20 methanol/water other batch05_QC20 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch05_QC20 batch05_QC20__Dataset01_IRF.zip Averaging of transients batch05_QC20__Dataset02_AT batch05_QC20__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch05_QC20__Dataset03_FS batch05_QC20__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch05_QC20__Dataset05_SPL batch05_QC20__Dataset05_SPL.zip Replicate Filtering batch05_QC20__Dataset06_FPL batch05_QC20__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch05_C05 Extraction 80:20 methanol/water other batch05_C05 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch05_C05 batch05_C05__Dataset01_IRF.zip Averaging of transients Apodisation, Zero-filling and Fourier Transformation Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt Replicate Filtering Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering PQN Normalisation Missing Values Imputation - KNN Glog Transformation
batch05_S03 Extraction 80:20 methanol/water other batch05_S03 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch05_S03 batch05_S03__Dataset01_IRF.zip Averaging of transients batch05_S03__Dataset02_AT batch05_S03__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch05_S03__Dataset03_FS batch05_S03__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch05_S03__Dataset05_SPL batch05_S03__Dataset05_SPL.zip Replicate Filtering batch05_S03__Dataset06_FPL batch05_S03__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch05_S07 Extraction 80:20 methanol/water other batch05_S07 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch05_S07 batch05_S07__Dataset01_IRF.zip Averaging of transients batch05_S07__Dataset02_AT batch05_S07__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch05_S07__Dataset03_FS batch05_S07__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch05_S07__Dataset05_SPL batch05_S07__Dataset05_SPL.zip Replicate Filtering batch05_S07__Dataset06_FPL batch05_S07__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch05_C01 Extraction 80:20 methanol/water other batch05_C01 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch05_C01 batch05_C01__Dataset01_IRF.zip Averaging of transients batch05_C01__Dataset02_AT batch05_C01__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch05_C01__Dataset03_FS batch05_C01__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch05_C01__Dataset05_SPL batch05_C01__Dataset05_SPL.zip Replicate Filtering batch05_C01__Dataset06_FPL batch05_C01__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch05_C10 Extraction 80:20 methanol/water other batch05_C10 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch05_C10 batch05_C10__Dataset01_IRF.zip Averaging of transients batch05_C10__Dataset02_AT batch05_C10__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch05_C10__Dataset03_FS batch05_C10__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch05_C10__Dataset05_SPL batch05_C10__Dataset05_SPL.zip Replicate Filtering batch05_C10__Dataset06_FPL batch05_C10__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch05_QC21 Extraction 80:20 methanol/water other batch05_QC21 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch05_QC21 batch05_QC21__Dataset01_IRF.zip Averaging of transients batch05_QC21__Dataset02_AT batch05_QC21__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch05_QC21__Dataset03_FS batch05_QC21__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch05_QC21__Dataset05_SPL batch05_QC21__Dataset05_SPL.zip Replicate Filtering batch05_QC21__Dataset06_FPL batch05_QC21__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch05_S01 Extraction 80:20 methanol/water other batch05_S01 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch05_S01 batch05_S01__Dataset01_IRF.zip Averaging of transients batch05_S01__Dataset02_AT batch05_S01__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch05_S01__Dataset03_FS batch05_S01__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch05_S01__Dataset05_SPL batch05_S01__Dataset05_SPL.zip Replicate Filtering batch05_S01__Dataset06_FPL batch05_S01__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch05_C03 Extraction 80:20 methanol/water other batch05_C03 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch05_C03 batch05_C03__Dataset01_IRF.zip Averaging of transients batch05_C03__Dataset02_AT batch05_C03__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch05_C03__Dataset03_FS batch05_C03__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch05_C03__Dataset05_SPL batch05_C03__Dataset05_SPL.zip Replicate Filtering batch05_C03__Dataset06_FPL batch05_C03__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch05_S05 Extraction 80:20 methanol/water other batch05_S05 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch05_S05 batch05_S05__Dataset01_IRF.zip Averaging of transients batch05_S05__Dataset02_AT batch05_S05__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch05_S05__Dataset03_FS batch05_S05__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch05_S05__Dataset05_SPL batch05_S05__Dataset05_SPL.zip Replicate Filtering batch05_S05__Dataset06_FPL batch05_S05__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch05_C07 Extraction 80:20 methanol/water other batch05_C07 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch05_C07 batch05_C07__Dataset01_IRF.zip Averaging of transients batch05_C07__Dataset02_AT batch05_C07__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch05_C07__Dataset03_FS batch05_C07__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch05_C07__Dataset05_SPL batch05_C07__Dataset05_SPL.zip Replicate Filtering batch05_C07__Dataset06_FPL batch05_C07__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch05_S06 Extraction 80:20 methanol/water other batch05_S06 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch05_S06 batch05_S06__Dataset01_IRF.zip Averaging of transients batch05_S06__Dataset02_AT batch05_S06__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch05_S06__Dataset03_FS batch05_S06__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch05_S06__Dataset05_SPL batch05_S06__Dataset05_SPL.zip Replicate Filtering batch05_S06__Dataset06_FPL batch05_S06__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch05_QC22 Extraction 80:20 methanol/water other batch05_QC22 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch05_QC22 batch05_QC22__Dataset01_IRF.zip Averaging of transients batch05_QC22__Dataset02_AT batch05_QC22__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch05_QC22__Dataset03_FS batch05_QC22__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch05_QC22__Dataset05_SPL batch05_QC22__Dataset05_SPL.zip Replicate Filtering batch05_QC22__Dataset06_FPL batch05_QC22__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch05_C08 Extraction 80:20 methanol/water other batch05_C08 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch05_C08 batch05_C08__Dataset01_IRF.zip Averaging of transients batch05_C08__Dataset02_AT batch05_C08__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch05_C08__Dataset03_FS batch05_C08__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch05_C08__Dataset05_SPL batch05_C08__Dataset05_SPL.zip Replicate Filtering batch05_C08__Dataset06_FPL batch05_C08__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch05_C06 Extraction 80:20 methanol/water other batch05_C06 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch05_C06 batch05_C06__Dataset01_IRF.zip Averaging of transients batch05_C06__Dataset02_AT batch05_C06__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch05_C06__Dataset03_FS batch05_C06__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch05_C06__Dataset05_SPL batch05_C06__Dataset05_SPL.zip Replicate Filtering batch05_C06__Dataset06_FPL batch05_C06__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch05_S02 Extraction 80:20 methanol/water other batch05_S02 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch05_S02 batch05_S02__Dataset01_IRF.zip Averaging of transients batch05_S02__Dataset02_AT batch05_S02__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch05_S02__Dataset03_FS batch05_S02__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch05_S02__Dataset05_SPL batch05_S02__Dataset05_SPL.zip Replicate Filtering batch05_S02__Dataset06_FPL batch05_S02__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch05_S09 Extraction 80:20 methanol/water other batch05_S09 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch05_S09 batch05_S09__Dataset01_IRF.zip Averaging of transients batch05_S09__Dataset02_AT batch05_S09__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch05_S09__Dataset03_FS batch05_S09__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch05_S09__Dataset05_SPL batch05_S09__Dataset05_SPL.zip Replicate Filtering batch05_S09__Dataset06_FPL batch05_S09__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch05_C02 Extraction 80:20 methanol/water other batch05_C02 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch05_C02 batch05_C02__Dataset01_IRF.zip Averaging of transients batch05_C02__Dataset02_AT batch05_C02__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch05_C02__Dataset03_FS batch05_C02__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch05_C02__Dataset05_SPL batch05_C02__Dataset05_SPL.zip Replicate Filtering batch05_C02__Dataset06_FPL batch05_C02__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch05_QC23 Extraction 80:20 methanol/water other batch05_QC23 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch05_QC23 batch05_QC23__Dataset01_IRF.zip Averaging of transients batch05_QC23__Dataset02_AT batch05_QC23__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch05_QC23__Dataset03_FS batch05_QC23__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch05_QC23__Dataset05_SPL batch05_QC23__Dataset05_SPL.zip Replicate Filtering batch05_QC23__Dataset06_FPL batch05_QC23__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch05_S04 Extraction 80:20 methanol/water other batch05_S04 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch05_S04 batch05_S04__Dataset01_IRF.zip Averaging of transients batch05_S04__Dataset02_AT batch05_S04__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch05_S04__Dataset03_FS batch05_S04__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch05_S04__Dataset05_SPL batch05_S04__Dataset05_SPL.zip Replicate Filtering batch05_S04__Dataset06_FPL batch05_S04__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch05_S08 Extraction 80:20 methanol/water other batch05_S08 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch05_S08 batch05_S08__Dataset01_IRF.zip Averaging of transients batch05_S08__Dataset02_AT batch05_S08__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch05_S08__Dataset03_FS batch05_S08__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch05_S08__Dataset05_SPL batch05_S08__Dataset05_SPL.zip Replicate Filtering batch05_S08__Dataset06_FPL batch05_S08__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch05_C04 Extraction 80:20 methanol/water other batch05_C04 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch05_C04 batch05_C04__Dataset01_IRF.zip Averaging of transients batch05_C04__Dataset02_AT batch05_C04__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch05_C04__Dataset03_FS batch05_C04__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch05_C04__Dataset05_SPL batch05_C04__Dataset05_SPL.zip Replicate Filtering batch05_C04__Dataset06_FPL batch05_C04__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch05_S10 Extraction 80:20 methanol/water other batch05_S10 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch05_S10 batch05_S10__Dataset01_IRF.zip Averaging of transients Apodisation, Zero-filling and Fourier Transformation Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt Replicate Filtering Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering PQN Normalisation Missing Values Imputation - KNN Glog Transformation
batch05_C09 Extraction 80:20 methanol/water other batch05_C09 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch05_C09 batch05_C09__Dataset01_IRF.zip Averaging of transients Apodisation, Zero-filling and Fourier Transformation Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt Replicate Filtering Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering PQN Normalisation Missing Values Imputation - KNN Glog Transformation
batch05_QC24 Extraction 80:20 methanol/water other batch05_QC24 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch05_QC24 batch05_QC24__Dataset01_IRF.zip Averaging of transients batch05_QC24__Dataset02_AT batch05_QC24__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch05_QC24__Dataset03_FS batch05_QC24__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch05_QC24__Dataset05_SPL batch05_QC24__Dataset05_SPL.zip Replicate Filtering batch05_QC24__Dataset06_FPL batch05_QC24__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch05_B04 Extraction 80:20 methanol/water other batch05_B04 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch05_B04 batch05_B04__Dataset01_IRF.zip Averaging of transients batch05_B04__Dataset02_AT batch05_B04__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch05_B04__Dataset03_FS batch05_B04__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch05_B04__Dataset05_SPL batch05_B04__Dataset05_SPL.zip Replicate Filtering batch05_B04__Dataset06_FPL batch05_B04__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch06_B05 Extraction 80:20 methanol/water other batch06_B05 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch06_B05 batch06_B05__Dataset01_IRF.zip Averaging of transients batch06_B05__Dataset02_AT batch06_B05__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch06_B05__Dataset03_FS batch06_B05__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch06_B05__Dataset05_SPL batch06_B05__Dataset05_SPL.zip Replicate Filtering batch06_B05__Dataset06_FPL batch06_B05__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch06_QC25 Extraction 80:20 methanol/water other batch06_QC25 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch06_QC25 batch06_QC25__Dataset01_IRF.zip Averaging of transients batch06_QC25__Dataset02_AT batch06_QC25__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch06_QC25__Dataset03_FS batch06_QC25__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch06_QC25__Dataset05_SPL batch06_QC25__Dataset05_SPL.zip Replicate Filtering batch06_QC25__Dataset06_FPL batch06_QC25__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch06_C05 Extraction 80:20 methanol/water other batch06_C05 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch06_C05 batch06_C05__Dataset01_IRF.zip Averaging of transients batch06_C05__Dataset02_AT batch06_C05__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch06_C05__Dataset03_FS batch06_C05__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch06_C05__Dataset05_SPL batch06_C05__Dataset05_SPL.zip Replicate Filtering batch06_C05__Dataset06_FPL batch06_C05__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch06_S03 Extraction 80:20 methanol/water other batch06_S03 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch06_S03 batch06_S03__Dataset01_IRF.zip Averaging of transients batch06_S03__Dataset02_AT batch06_S03__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch06_S03__Dataset03_FS batch06_S03__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch06_S03__Dataset05_SPL batch06_S03__Dataset05_SPL.zip Replicate Filtering batch06_S03__Dataset06_FPL batch06_S03__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch06_S07 Extraction 80:20 methanol/water other batch06_S07 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch06_S07 batch06_S07__Dataset01_IRF.zip Averaging of transients batch06_S07__Dataset02_AT batch06_S07__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch06_S07__Dataset03_FS batch06_S07__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch06_S07__Dataset05_SPL batch06_S07__Dataset05_SPL.zip Replicate Filtering batch06_S07__Dataset06_FPL batch06_S07__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch06_C01 Extraction 80:20 methanol/water other batch06_C01 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch06_C01 batch06_C01__Dataset01_IRF.zip Averaging of transients Apodisation, Zero-filling and Fourier Transformation Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt Replicate Filtering Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering PQN Normalisation Missing Values Imputation - KNN Glog Transformation
batch06_C10 Extraction 80:20 methanol/water other batch06_C10 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch06_C10 batch06_C10__Dataset01_IRF.zip Averaging of transients batch06_C10__Dataset02_AT batch06_C10__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch06_C10__Dataset03_FS batch06_C10__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch06_C10__Dataset05_SPL batch06_C10__Dataset05_SPL.zip Replicate Filtering batch06_C10__Dataset06_FPL batch06_C10__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch06_QC26 Extraction 80:20 methanol/water other batch06_QC26 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch06_QC26 batch06_QC26__Dataset01_IRF.zip Averaging of transients batch06_QC26__Dataset02_AT batch06_QC26__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch06_QC26__Dataset03_FS batch06_QC26__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch06_QC26__Dataset05_SPL batch06_QC26__Dataset05_SPL.zip Replicate Filtering batch06_QC26__Dataset06_FPL batch06_QC26__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch06_S01 Extraction 80:20 methanol/water other batch06_S01 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch06_S01 batch06_S01__Dataset01_IRF.zip Averaging of transients batch06_S01__Dataset02_AT batch06_S01__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch06_S01__Dataset03_FS batch06_S01__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch06_S01__Dataset05_SPL batch06_S01__Dataset05_SPL.zip Replicate Filtering batch06_S01__Dataset06_FPL batch06_S01__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch06_C03 Extraction 80:20 methanol/water other batch06_C03 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch06_C03 batch06_C03__Dataset01_IRF.zip Averaging of transients batch06_C03__Dataset02_AT batch06_C03__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch06_C03__Dataset03_FS batch06_C03__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch06_C03__Dataset05_SPL batch06_C03__Dataset05_SPL.zip Replicate Filtering batch06_C03__Dataset06_FPL batch06_C03__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch06_S05 Extraction 80:20 methanol/water other batch06_S05 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch06_S05 batch06_S05__Dataset01_IRF.zip Averaging of transients batch06_S05__Dataset02_AT batch06_S05__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch06_S05__Dataset03_FS batch06_S05__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch06_S05__Dataset05_SPL batch06_S05__Dataset05_SPL.zip Replicate Filtering batch06_S05__Dataset06_FPL batch06_S05__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch06_C07 Extraction 80:20 methanol/water other batch06_C07 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch06_C07 batch06_C07__Dataset01_IRF.zip Averaging of transients batch06_C07__Dataset02_AT batch06_C07__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch06_C07__Dataset03_FS batch06_C07__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch06_C07__Dataset05_SPL batch06_C07__Dataset05_SPL.zip Replicate Filtering batch06_C07__Dataset06_FPL batch06_C07__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch06_S06 Extraction 80:20 methanol/water other batch06_S06 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch06_S06 batch06_S06__Dataset01_IRF.zip Averaging of transients batch06_S06__Dataset02_AT batch06_S06__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch06_S06__Dataset03_FS batch06_S06__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch06_S06__Dataset05_SPL batch06_S06__Dataset05_SPL.zip Replicate Filtering batch06_S06__Dataset06_FPL batch06_S06__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch06_QC27 Extraction 80:20 methanol/water other batch06_QC27 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch06_QC27 batch06_QC27__Dataset01_IRF.zip Averaging of transients batch06_QC27__Dataset02_AT batch06_QC27__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch06_QC27__Dataset03_FS batch06_QC27__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch06_QC27__Dataset05_SPL batch06_QC27__Dataset05_SPL.zip Replicate Filtering batch06_QC27__Dataset06_FPL batch06_QC27__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch06_C08 Extraction 80:20 methanol/water other batch06_C08 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch06_C08 batch06_C08__Dataset01_IRF.zip Averaging of transients batch06_C08__Dataset02_AT batch06_C08__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch06_C08__Dataset03_FS batch06_C08__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch06_C08__Dataset05_SPL batch06_C08__Dataset05_SPL.zip Replicate Filtering batch06_C08__Dataset06_FPL batch06_C08__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch06_C06 Extraction 80:20 methanol/water other batch06_C06 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch06_C06 batch06_C06__Dataset01_IRF.zip Averaging of transients batch06_C06__Dataset02_AT batch06_C06__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch06_C06__Dataset03_FS batch06_C06__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch06_C06__Dataset05_SPL batch06_C06__Dataset05_SPL.zip Replicate Filtering batch06_C06__Dataset06_FPL batch06_C06__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch06_S02 Extraction 80:20 methanol/water other batch06_S02 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch06_S02 batch06_S02__Dataset01_IRF.zip Averaging of transients batch06_S02__Dataset02_AT batch06_S02__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch06_S02__Dataset03_FS batch06_S02__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch06_S02__Dataset05_SPL batch06_S02__Dataset05_SPL.zip Replicate Filtering batch06_S02__Dataset06_FPL batch06_S02__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch06_S09 Extraction 80:20 methanol/water other batch06_S09 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch06_S09 batch06_S09__Dataset01_IRF.zip Averaging of transients batch06_S09__Dataset02_AT batch06_S09__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch06_S09__Dataset03_FS batch06_S09__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch06_S09__Dataset05_SPL batch06_S09__Dataset05_SPL.zip Replicate Filtering batch06_S09__Dataset06_FPL batch06_S09__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch06_C02 Extraction 80:20 methanol/water other batch06_C02 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch06_C02 batch06_C02__Dataset01_IRF.zip Averaging of transients batch06_C02__Dataset02_AT batch06_C02__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch06_C02__Dataset03_FS batch06_C02__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch06_C02__Dataset05_SPL batch06_C02__Dataset05_SPL.zip Replicate Filtering batch06_C02__Dataset06_FPL batch06_C02__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch06_QC28 Extraction 80:20 methanol/water other batch06_QC28 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch06_QC28 batch06_QC28__Dataset01_IRF.zip Averaging of transients batch06_QC28__Dataset02_AT batch06_QC28__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch06_QC28__Dataset03_FS batch06_QC28__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch06_QC28__Dataset05_SPL batch06_QC28__Dataset05_SPL.zip Replicate Filtering batch06_QC28__Dataset06_FPL batch06_QC28__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch06_S04 Extraction 80:20 methanol/water other batch06_S04 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch06_S04 batch06_S04__Dataset01_IRF.zip Averaging of transients batch06_S04__Dataset02_AT batch06_S04__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch06_S04__Dataset03_FS batch06_S04__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch06_S04__Dataset05_SPL batch06_S04__Dataset05_SPL.zip Replicate Filtering batch06_S04__Dataset06_FPL batch06_S04__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch06_S08 Extraction 80:20 methanol/water other batch06_S08 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch06_S08 batch06_S08__Dataset01_IRF.zip Averaging of transients batch06_S08__Dataset02_AT batch06_S08__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch06_S08__Dataset03_FS batch06_S08__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch06_S08__Dataset05_SPL batch06_S08__Dataset05_SPL.zip Replicate Filtering batch06_S08__Dataset06_FPL batch06_S08__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch06_C04 Extraction 80:20 methanol/water other batch06_C04 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch06_C04 batch06_C04__Dataset01_IRF.zip Averaging of transients batch06_C04__Dataset02_AT batch06_C04__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch06_C04__Dataset03_FS batch06_C04__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch06_C04__Dataset05_SPL batch06_C04__Dataset05_SPL.zip Replicate Filtering batch06_C04__Dataset06_FPL batch06_C04__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch06_S10 Extraction 80:20 methanol/water other batch06_S10 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch06_S10 batch06_S10__Dataset01_IRF.zip Averaging of transients batch06_S10__Dataset02_AT batch06_S10__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch06_S10__Dataset03_FS batch06_S10__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch06_S10__Dataset05_SPL batch06_S10__Dataset05_SPL.zip Replicate Filtering batch06_S10__Dataset06_FPL batch06_S10__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch06_C09 Extraction 80:20 methanol/water other batch06_C09 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch06_C09 batch06_C09__Dataset01_IRF.zip Averaging of transients batch06_C09__Dataset02_AT batch06_C09__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch06_C09__Dataset03_FS batch06_C09__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch06_C09__Dataset05_SPL batch06_C09__Dataset05_SPL.zip Replicate Filtering batch06_C09__Dataset06_FPL batch06_C09__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch06_QC29 Extraction 80:20 methanol/water other batch06_QC29 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch06_QC29 batch06_QC29__Dataset01_IRF.zip Averaging of transients batch06_QC29__Dataset02_AT batch06_QC29__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch06_QC29__Dataset03_FS batch06_QC29__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch06_QC29__Dataset05_SPL batch06_QC29__Dataset05_SPL.zip Replicate Filtering batch06_QC29__Dataset06_FPL batch06_QC29__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch06_B06 Extraction 80:20 methanol/water other batch06_B06 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch06_B06 batch06_B06__Dataset01_IRF.zip Averaging of transients batch06_B06__Dataset02_AT batch06_B06__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch06_B06__Dataset03_FS batch06_B06__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch06_B06__Dataset05_SPL batch06_B06__Dataset05_SPL.zip Replicate Filtering batch06_B06__Dataset06_FPL batch06_B06__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch07_B07 Extraction 80:20 methanol/water other batch07_B07 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch07_B07 batch07_B07__Dataset01_IRF.zip Averaging of transients batch07_B07__Dataset02_AT batch07_B07__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch07_B07__Dataset03_FS batch07_B07__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch07_B07__Dataset05_SPL batch07_B07__Dataset05_SPL.zip Replicate Filtering batch07_B07__Dataset06_FPL batch07_B07__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch07_QC30 Extraction 80:20 methanol/water other batch07_QC30 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch07_QC30 batch07_QC30__Dataset01_IRF.zip Averaging of transients batch07_QC30__Dataset02_AT batch07_QC30__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch07_QC30__Dataset03_FS batch07_QC30__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch07_QC30__Dataset05_SPL batch07_QC30__Dataset05_SPL.zip Replicate Filtering batch07_QC30__Dataset06_FPL batch07_QC30__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch07_C05 Extraction 80:20 methanol/water other batch07_C05 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch07_C05 batch07_C05__Dataset01_IRF.zip Averaging of transients batch07_C05__Dataset02_AT batch07_C05__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch07_C05__Dataset03_FS batch07_C05__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch07_C05__Dataset05_SPL batch07_C05__Dataset05_SPL.zip Replicate Filtering batch07_C05__Dataset06_FPL batch07_C05__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch07_S03 Extraction 80:20 methanol/water other batch07_S03 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch07_S03 batch07_S03__Dataset01_IRF.zip Averaging of transients batch07_S03__Dataset02_AT batch07_S03__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch07_S03__Dataset03_FS batch07_S03__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch07_S03__Dataset05_SPL batch07_S03__Dataset05_SPL.zip Replicate Filtering batch07_S03__Dataset06_FPL batch07_S03__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch07_S07 Extraction 80:20 methanol/water other batch07_S07 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch07_S07 batch07_S07__Dataset01_IRF.zip Averaging of transients batch07_S07__Dataset02_AT batch07_S07__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch07_S07__Dataset03_FS batch07_S07__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch07_S07__Dataset05_SPL batch07_S07__Dataset05_SPL.zip Replicate Filtering batch07_S07__Dataset06_FPL batch07_S07__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch07_C01 Extraction 80:20 methanol/water other batch07_C01 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch07_C01 batch07_C01__Dataset01_IRF.zip Averaging of transients batch07_C01__Dataset02_AT batch07_C01__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch07_C01__Dataset03_FS batch07_C01__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch07_C01__Dataset05_SPL batch07_C01__Dataset05_SPL.zip Replicate Filtering batch07_C01__Dataset06_FPL batch07_C01__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch07_C10 Extraction 80:20 methanol/water other batch07_C10 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch07_C10 batch07_C10__Dataset01_IRF.zip Averaging of transients batch07_C10__Dataset02_AT batch07_C10__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch07_C10__Dataset03_FS batch07_C10__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch07_C10__Dataset05_SPL batch07_C10__Dataset05_SPL.zip Replicate Filtering batch07_C10__Dataset06_FPL batch07_C10__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch07_QC31 Extraction 80:20 methanol/water other batch07_QC31 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch07_QC31 batch07_QC31__Dataset01_IRF.zip Averaging of transients batch07_QC31__Dataset02_AT batch07_QC31__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch07_QC31__Dataset03_FS batch07_QC31__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch07_QC31__Dataset05_SPL batch07_QC31__Dataset05_SPL.zip Replicate Filtering batch07_QC31__Dataset06_FPL batch07_QC31__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch07_S01 Extraction 80:20 methanol/water other batch07_S01 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch07_S01 batch07_S01__Dataset01_IRF.zip Averaging of transients batch07_S01__Dataset02_AT batch07_S01__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch07_S01__Dataset03_FS batch07_S01__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch07_S01__Dataset05_SPL batch07_S01__Dataset05_SPL.zip Replicate Filtering batch07_S01__Dataset06_FPL batch07_S01__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch07_C03 Extraction 80:20 methanol/water other batch07_C03 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch07_C03 batch07_C03__Dataset01_IRF.zip Averaging of transients batch07_C03__Dataset02_AT batch07_C03__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch07_C03__Dataset03_FS batch07_C03__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch07_C03__Dataset05_SPL batch07_C03__Dataset05_SPL.zip Replicate Filtering batch07_C03__Dataset06_FPL batch07_C03__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch07_S05 Extraction 80:20 methanol/water other batch07_S05 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch07_S05 batch07_S05__Dataset01_IRF.zip Averaging of transients batch07_S05__Dataset02_AT batch07_S05__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch07_S05__Dataset03_FS batch07_S05__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch07_S05__Dataset05_SPL batch07_S05__Dataset05_SPL.zip Replicate Filtering batch07_S05__Dataset06_FPL batch07_S05__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch07_C07 Extraction 80:20 methanol/water other batch07_C07 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch07_C07 batch07_C07__Dataset01_IRF.zip Averaging of transients batch07_C07__Dataset02_AT batch07_C07__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch07_C07__Dataset03_FS batch07_C07__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch07_C07__Dataset05_SPL batch07_C07__Dataset05_SPL.zip Replicate Filtering batch07_C07__Dataset06_FPL batch07_C07__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch07_S06 Extraction 80:20 methanol/water other batch07_S06 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch07_S06 batch07_S06__Dataset01_IRF.zip Averaging of transients batch07_S06__Dataset02_AT batch07_S06__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch07_S06__Dataset03_FS batch07_S06__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch07_S06__Dataset05_SPL batch07_S06__Dataset05_SPL.zip Replicate Filtering batch07_S06__Dataset06_FPL batch07_S06__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch07_QC32 Extraction 80:20 methanol/water other batch07_QC32 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch07_QC32 batch07_QC32__Dataset01_IRF.zip Averaging of transients batch07_QC32__Dataset02_AT batch07_QC32__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch07_QC32__Dataset03_FS batch07_QC32__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch07_QC32__Dataset05_SPL batch07_QC32__Dataset05_SPL.zip Replicate Filtering batch07_QC32__Dataset06_FPL batch07_QC32__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch07_C08 Extraction 80:20 methanol/water other batch07_C08 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch07_C08 batch07_C08__Dataset01_IRF.zip Averaging of transients batch07_C08__Dataset02_AT batch07_C08__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch07_C08__Dataset03_FS batch07_C08__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch07_C08__Dataset05_SPL batch07_C08__Dataset05_SPL.zip Replicate Filtering batch07_C08__Dataset06_FPL batch07_C08__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch07_C06 Extraction 80:20 methanol/water other batch07_C06 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch07_C06 batch07_C06__Dataset01_IRF.zip Averaging of transients batch07_C06__Dataset02_AT batch07_C06__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch07_C06__Dataset03_FS batch07_C06__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch07_C06__Dataset05_SPL batch07_C06__Dataset05_SPL.zip Replicate Filtering batch07_C06__Dataset06_FPL batch07_C06__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch07_S02 Extraction 80:20 methanol/water other batch07_S02 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch07_S02 batch07_S02__Dataset01_IRF.zip Averaging of transients batch07_S02__Dataset02_AT batch07_S02__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch07_S02__Dataset03_FS batch07_S02__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch07_S02__Dataset05_SPL batch07_S02__Dataset05_SPL.zip Replicate Filtering batch07_S02__Dataset06_FPL batch07_S02__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch07_S09 Extraction 80:20 methanol/water other batch07_S09 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch07_S09 batch07_S09__Dataset01_IRF.zip Averaging of transients batch07_S09__Dataset02_AT batch07_S09__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch07_S09__Dataset03_FS batch07_S09__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch07_S09__Dataset05_SPL batch07_S09__Dataset05_SPL.zip Replicate Filtering batch07_S09__Dataset06_FPL batch07_S09__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch07_C02 Extraction 80:20 methanol/water other batch07_C02 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch07_C02 batch07_C02__Dataset01_IRF.zip Averaging of transients batch07_C02__Dataset02_AT batch07_C02__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch07_C02__Dataset03_FS batch07_C02__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch07_C02__Dataset05_SPL batch07_C02__Dataset05_SPL.zip Replicate Filtering batch07_C02__Dataset06_FPL batch07_C02__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch07_QC33 Extraction 80:20 methanol/water other batch07_QC33 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch07_QC33 batch07_QC33__Dataset01_IRF.zip Averaging of transients batch07_QC33__Dataset02_AT batch07_QC33__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch07_QC33__Dataset03_FS batch07_QC33__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch07_QC33__Dataset05_SPL batch07_QC33__Dataset05_SPL.zip Replicate Filtering batch07_QC33__Dataset06_FPL batch07_QC33__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch07_S04 Extraction 80:20 methanol/water other batch07_S04 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch07_S04 batch07_S04__Dataset01_IRF.zip Averaging of transients batch07_S04__Dataset02_AT batch07_S04__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch07_S04__Dataset03_FS batch07_S04__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch07_S04__Dataset05_SPL batch07_S04__Dataset05_SPL.zip Replicate Filtering batch07_S04__Dataset06_FPL batch07_S04__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch07_S08 Extraction 80:20 methanol/water other batch07_S08 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch07_S08 batch07_S08__Dataset01_IRF.zip Averaging of transients batch07_S08__Dataset02_AT batch07_S08__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch07_S08__Dataset03_FS batch07_S08__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch07_S08__Dataset05_SPL batch07_S08__Dataset05_SPL.zip Replicate Filtering batch07_S08__Dataset06_FPL batch07_S08__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch07_C04 Extraction 80:20 methanol/water other batch07_C04 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch07_C04 batch07_C04__Dataset01_IRF.zip Averaging of transients batch07_C04__Dataset02_AT batch07_C04__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch07_C04__Dataset03_FS batch07_C04__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch07_C04__Dataset05_SPL batch07_C04__Dataset05_SPL.zip Replicate Filtering batch07_C04__Dataset06_FPL batch07_C04__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch07_S10 Extraction 80:20 methanol/water other batch07_S10 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch07_S10 batch07_S10__Dataset01_IRF.zip Averaging of transients batch07_S10__Dataset02_AT batch07_S10__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch07_S10__Dataset03_FS batch07_S10__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch07_S10__Dataset05_SPL batch07_S10__Dataset05_SPL.zip Replicate Filtering batch07_S10__Dataset06_FPL batch07_S10__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch07_C09 Extraction 80:20 methanol/water other batch07_C09 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch07_C09 batch07_C09__Dataset01_IRF.zip Averaging of transients batch07_C09__Dataset02_AT batch07_C09__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch07_C09__Dataset03_FS batch07_C09__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch07_C09__Dataset05_SPL batch07_C09__Dataset05_SPL.zip Replicate Filtering batch07_C09__Dataset06_FPL batch07_C09__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch07_QC34 Extraction 80:20 methanol/water other batch07_QC34 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch07_QC34 batch07_QC34__Dataset01_IRF.zip Averaging of transients batch07_QC34__Dataset02_AT batch07_QC34__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch07_QC34__Dataset03_FS batch07_QC34__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch07_QC34__Dataset05_SPL batch07_QC34__Dataset05_SPL.zip Replicate Filtering batch07_QC34__Dataset06_FPL batch07_QC34__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch07_B08 Extraction 80:20 methanol/water other batch07_B08 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch07_B08 batch07_B08__Dataset01_IRF.zip Averaging of transients batch07_B08__Dataset02_AT batch07_B08__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch07_B08__Dataset03_FS batch07_B08__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch07_B08__Dataset05_SPL batch07_B08__Dataset05_SPL.zip Replicate Filtering batch07_B08__Dataset06_FPL batch07_B08__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch08_B09 Extraction 80:20 methanol/water other batch08_B09 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch08_B09 batch08_B09__Dataset01_IRF.zip Averaging of transients batch08_B09__Dataset02_AT batch08_B09__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch08_B09__Dataset03_FS batch08_B09__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch08_B09__Dataset05_SPL batch08_B09__Dataset05_SPL.zip Replicate Filtering batch08_B09__Dataset06_FPL batch08_B09__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch08_QC35 Extraction 80:20 methanol/water other batch08_QC35 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch08_QC35 batch08_QC35__Dataset01_IRF.zip Averaging of transients batch08_QC35__Dataset02_AT batch08_QC35__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch08_QC35__Dataset03_FS batch08_QC35__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch08_QC35__Dataset05_SPL batch08_QC35__Dataset05_SPL.zip Replicate Filtering batch08_QC35__Dataset06_FPL batch08_QC35__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch08_C05 Extraction 80:20 methanol/water other batch08_C05 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch08_C05 batch08_C05__Dataset01_IRF.zip Averaging of transients batch08_C05__Dataset02_AT batch08_C05__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch08_C05__Dataset03_FS batch08_C05__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch08_C05__Dataset05_SPL batch08_C05__Dataset05_SPL.zip Replicate Filtering batch08_C05__Dataset06_FPL batch08_C05__Dataset06_FPL.zip Sample Filtering including TIC-filtering, Blank Filtering and Missing-value Filtering Dataset07__SFPM.xlsx PQN Normalisation Dataset08a__SFPM_PQN.xlsx Missing Values Imputation - KNN Dataset9a__SFPM_PQN_KNN.xlsx Glog Transformation Dataset10a__SFPM_PQN_KNN_GLOG.xlsx
batch08_S03 Extraction 80:20 methanol/water other batch08_S03 Chromatography Advion TriVersa NanoMate Mass spectrometry positive 70-590 Thermo Scientific LTQ FT Ultra nanoelectrospray CHMO:ion cyclotron resonance cell batch08_S03 batch08_S03__Dataset01_IRF.zip Averaging of transients batch08_S03__Dataset02_AT batch08_S03__Dataset02_AT.zip Apodisation, Zero-filling and Fourier Transformation batch08_S03__Dataset03_FS batch08_S03__Dataset03_FS.zip Mass Calibration and SIM-stitching Dataset04_CalibrantList.txt batch08_S03__Dataset05_SPL batch08_S03__Dataset05_SPL.zip Replicate Filtering batch08_S03__Dataset06_FPL batch08_S03__Dataset06_FPL.zip