MTBLS6: Development and validation of the PyMS Mass Spectrometry software

Submitted: 29-Mar-2012 ,Release date: 29-Mar-2012
David De Souza , Sean O'Callaghan


To provide useful data for development and validation of the PyMS Mass Spectrometry software, a test dataset was run at Metabolomics Australia. A biologically complex mix of a biological background material (foetal calf serum), spiked with 2-fold increasing amounts of a mix of metabolite standards. In addition, a single sample consisting of a simple mix of 45 metabolites representing a variety of chemical classes (sufars, organic acids, amino acids, sugar phosphates), was run through a standard Metabolomics Australia GC-MS analysis. The resulting data is a valuable tool in testing GC-MS data analysis software.


Organism(s):
Bovinae
none

Study Design Description:
  • data transformation
  • GC/MS
  • processing software algorithms.

Experimental Factors
  • Sample type
  • Spike in volume
  • Deconvolution
  • Alignment
Protocol Description
Sample collection N/A- Two types of samples were prepared. A mixture of 45 metabolites representing a variety of chemical classes (sugars, organic acids, amino acids, sugar phosphates) was prepared for GC-MS analysis.10 ul of the mixture was transferred to a GC-MS vial insert and evaporated to dryness in vacuo. The samples resuspended in 20 mg/ml methoxyamine in pyridine (20µl, 16hr, 25°C) with continuous shaking, followed by derivatization with BSTFA + 1% TMCS (Pierce; 20µl, 1 hr, 25°C) using a Gerstel MPS2 autosampler robot. Second group a Foetal calf serum was spiked with 2-fold increasing amounts of a mix of metabolite standards.
Extraction The Foetal calf serum samples (120µl) were extracted by the addition of 200µl of 3:2 chloroform:methanol, followed by vigorous mixing and incubation on ice for 10 min. Samples were centrifuged at 4℃ for 10 mins at 16,000 rpm to enable biphasic sparation. 15 µl of the upper aqueous phase was transferred to GC-MS vial inserts and dried in vacuo. The samples were resuspended in 20mg/ml methoxyamine in pyriding (20µl, 16hr, 25℃) with continuous shaking, followed by derivatization with BSTFA + 1% TMCS (Pierce; 20ul, 1hr, 25℃) using a Gerstel MPS2 autosampler robot
Chromatography Gas chromatography was performed using a 30 m VF5-MS column with 0.25mm inner diameter and 0.25mm film thickness (Varian Inc.).Agilent 7890A gas chromatograph interfaced with a 5975C mass selective detector.
Mass spectrometry The injection temperature was 250℃, the interface set at 280℃, and the ionsource adjusted to 250℃. The carrier gas was helium (flow rate 1 ml/min). The temperature program was 1 min isothermal heating at 70°C, followed by a 1 °C/min oven temperature ramp to 76 °C, then 5 °C/min to 325 °C and held for 10 min. Mass spectra were recorded at 2.66 scans/s (m/z 50–600).
Data transformation Data Analysis was performed using the PyMS software package (code.google.com/p/pyms). There are two steps, deconvolution (peak picking), and alignment. Each step produces output – for each sample a peak list was created. Deconvolution was carried out using PyMS with the following parameters: Threshold: 6000, Window:13 scan, Num Ions per Peak: 3, Relative Intensity: 2 and Spectral Skewing parameter:2 for the Foetal Calf Serum and Threshold: 3000, and Window:5 scans difference for the Metabolite mix sample. Alignment was carried out using PyMS, with gap penalty 0.3 and retention time modulation parameter 2.5
Source Name Organism Organism part Protocol REF Sample Name Sample type Spike in volume Unit Alignment Unit Deconvolution Unit
Metabolomics Australia.Group-1.Subject-1.bovine serum albumin-grown cell Bovinae bovine serum albumin-grown cell Sample collection APC_BSTFA1_1 Spiked 50 microliter 0.3;2.5 Gap Penalty; Retention Time Modulation 6000;13;3;2;2 Threshold; Min Num Ions; Relative Intensity; spectral skewing paramet
Metabolomics Australia.Group-1.Subject-2.bovine serum albumin-grown cell Bovinae bovine serum albumin-grown cell Sample collection APC_BSTFA1_2 Spiked 50 microliter 0.3;2.5 Gap Penalty; Retention Time Modulation 6000;13;3;2;2 Threshold; Min Num Ions; Relative Intensity; spectral skewing paramet
Metabolomics Australia.Group-1.Subject-3.bovine serum albumin-grown cell Bovinae bovine serum albumin-grown cell Sample collection APC_BSTFA1_3 Spiked 50 microliter 0.3;2.5 Gap Penalty; Retention Time Modulation 6000;13;3;2;2 Threshold; Min Num Ions; Relative Intensity; spectral skewing paramet
Metabolomics Australia.Group-2.Subject-1.bovine serum albumin-grown cell Bovinae bovine serum albumin-grown cell Sample collection APC_BSTFA2_1 Spiked 25 microliter 0.3;2.5 Gap Penalty; Retention Time Modulation 6000;13;3;2;2 Threshold; Min Num Ions; Relative Intensity; spectral skewing paramet
Metabolomics Australia.Group-2.Subject-2.bovine serum albumin-grown cell Bovinae bovine serum albumin-grown cell Sample collection APC_BSTFA2_2 Spiked 25 microliter 0.3;2.5 Gap Penalty; Retention Time Modulation 6000;13;3;2;2 Threshold; Min Num Ions; Relative Intensity; spectral skewing paramet
Metabolomics Australia.Group-2.Subject-3.bovine serum albumin-grown cell Bovinae bovine serum albumin-grown cell Sample collection APC_BSTFA2_3 Spiked 25 microliter 0.3;2.5 Gap Penalty; Retention Time Modulation 6000;13;3;2;2 Threshold; Min Num Ions; Relative Intensity; spectral skewing paramet
Metabolomics Australia.Group-3.Subject-1.bovine serum albumin-grown cell Bovinae bovine serum albumin-grown cell Sample collection APC_BSTFA3_1 Spiked 12 microliter 0.3;2.5 Gap Penalty; Retention Time Modulation 6000;13;3;2;2 Threshold; Min Num Ions; Relative Intensity; spectral skewing paramet
Metabolomics Australia.Group-3.Subject-2.bovine serum albumin-grown cell Bovinae bovine serum albumin-grown cell Sample collection APC_BSTFA3_2 Spiked 12 microliter 0.3;2.5 Gap Penalty; Retention Time Modulation 6000;13;3;2;2 Threshold; Min Num Ions; Relative Intensity; spectral skewing paramet
Metabolomics Australia.Group-3.Subject-3.bovine serum albumin-grown cell Bovinae bovine serum albumin-grown cell Sample collection APC_BSTFA3_3 Spiked 12 microliter 0.3;2.5 Gap Penalty; Retention Time Modulation 6000;13;3;2;2 Threshold; Min Num Ions; Relative Intensity; spectral skewing paramet
Metabolomics Australia.Group-4.Subject-1.bovine serum albumin-grown cell Bovinae bovine serum albumin-grown cell Sample collection APC_BSTFA4_1 Spiked 6 microliter 0.3;2.5 Gap Penalty; Retention Time Modulation 6000;13;3;2;2 Threshold; Min Num Ions; Relative Intensity; spectral skewing paramet
Metabolomics Australia.Group-4.Subject-2.bovine serum albumin-grown cell Bovinae bovine serum albumin-grown cell Sample collection APC_BSTFA4_2 Spiked 6 microliter 0.3;2.5 Gap Penalty; Retention Time Modulation 6000;13;3;2;2 Threshold; Min Num Ions; Relative Intensity; spectral skewing paramet
Metabolomics Australia.Group-4.Subject-3.bovine serum albumin-grown cell Bovinae bovine serum albumin-grown cell Sample collection APC_BSTFA4_3 Spiked 6 microliter 0.3;2.5 Gap Penalty; Retention Time Modulation 6000;13;3;2;2 Threshold; Min Num Ions; Relative Intensity; spectral skewing paramet
Metabolomics Australia.Group-5.Subject-1.bovine serum albumin-grown cell Bovinae bovine serum albumin-grown cell Sample collection APC_BSTFA5_1 Spiked 3 microliter 0.3;2.5 Gap Penalty; Retention Time Modulation 6000;13;3;2;2 Threshold; Min Num Ions; Relative Intensity; spectral skewing paramet
Metabolomics Australia.Group-5.Subject-2.bovine serum albumin-grown cell Bovinae bovine serum albumin-grown cell Sample collection APC_BSTFA5_2 Spiked 3 microliter 0.3;2.5 Gap Penalty; Retention Time Modulation 6000;13;3;2;2 Threshold; Min Num Ions; Relative Intensity; spectral skewing paramet
Metabolomics Australia.Group-5.Subject-3.bovine serum albumin-grown cell Bovinae bovine serum albumin-grown cell Sample collection APC_BSTFA5_3 Spiked 3 microliter 0.3;2.5 Gap Penalty; Retention Time Modulation 6000;13;3;2;2 Threshold; Min Num Ions; Relative Intensity; spectral skewing paramet
Metabolomics Australia.Group-6.Subject-1.bovine serum albumin-grown cell Bovinae bovine serum albumin-grown cell Sample collection APC_BSTFA6_1 Spiked 0 microliter 0.3;2.5 Gap Penalty; Retention Time Modulation 6000;13;3;2;2 Threshold; Min Num Ions; Relative Intensity; spectral skewing paramet
Metabolomics Australia.Group-6.Subject-2.bovine serum albumin-grown cell Bovinae bovine serum albumin-grown cell Sample collection APC_BSTFA6_2 Spiked 0 microliter 0.3;2.5 Gap Penalty; Retention Time Modulation 6000;13;3;2;2 Threshold; Min Num Ions; Relative Intensity; spectral skewing paramet
Metabolomics Australia.Group-6.Subject-3.bovine serum albumin-grown cell Bovinae bovine serum albumin-grown cell Sample collection APC_BSTFA6_3 Spiked 0 microliter 0.3;2.5 Gap Penalty; Retention Time Modulation 6000;13;3;2;2 Threshold; Min Num Ions; Relative Intensity; spectral skewing paramet
Metabolomics Australia.Group-1.Subject-1.Metabolite Mix none N/A Sample collection GC01_0812_066 mixture 0 N/A 0.3;2.5 Gap Penalty; Retention Time Modulation 2000;5;3;2;2 Threshold; Min Num Ions; Relative Intensity; spectral skewing paramet
Assay file name: a_live10_mtbl_metabolite profiling_mass spectrometry.txt
Measurement: metabolite profiling
Technology: mass spectrometry 
Platform: Agilent 5975E GC/MSD (Agilent)

Metabolites

Data
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 Metabolite Assignment File Sample type Spike in volume Unit Alignment Unit Deconvolution Unit
APC_BSTFA1_1 Extraction 20 mg/ml methoxyamine in pyridine (20µl, 16hr, 25°C) sylilation spiked-foetal-calf-serum-sample1rep1-extract Chromatography Agilent 7890A GC/MSD VF-5ms column 30mx 25mm df=25 µ Varian inc Varian VF5-MS Mass spectrometry positive 50-600 Agilent 5975C EI Agilent MSD APC_BSTFA1_1.CDF Data transformation APC_BSTFA1_1_peaks.csv Metabolite identification a_live10_mtbl_metabolite profiling_mass spectrometry_maf.csv Spiked 50 microliter 0.3;2.5 Gap Penalty; Retention Time Modulation 6000;13;3;2;2 Threshold; Min Num Ions; Relative Intensity; spectral skewing paramet
APC_BSTFA1_2 Extraction 20 mg/ml methoxyamine in pyridine (20µl, 16hr, 25°C) sylilation spiked-foetal-calf-serum-sample1rep1-extract Chromatography Agilent 7890A GC/MSD VF-5ms column 30mx 25mm df=25 µ Varian inc Varian VF5-MS Mass spectrometry positive 50-600 Agilent 5975C EI Agilent MSD APC_BSTFA1_2.CDF Data transformation APC_BSTFA1_2_peaks.csv Metabolite identification a_live10_mtbl_metabolite profiling_mass spectrometry_maf.csv Spiked 50 microliter 0.3;2.5 Gap Penalty; Retention Time Modulation 6000;13;3;2;2 Threshold; Min Num Ions; Relative Intensity; spectral skewing paramet
APC_BSTFA1_3 Extraction 20 mg/ml methoxyamine in pyridine (20µl, 16hr, 25°C) sylilation spiked-foetal-calf-serum-sample1rep1-extract Chromatography Agilent 7890A GC/MSD VF-5ms column 30mx 25mm df=25 µ Varian inc Varian VF5-MS Mass spectrometry positive 50-600 Agilent 5975C EI Agilent MSD APC_BSTFA1_3.CDF Data transformation APC_BSTFA1_3_peaks.csv Metabolite identification a_live10_mtbl_metabolite profiling_mass spectrometry_maf.csv Spiked 50 microliter 0.3;2.5 Gap Penalty; Retention Time Modulation 6000;13;3;2;2 Threshold; Min Num Ions; Relative Intensity; spectral skewing paramet
APC_BSTFA2_1 Extraction 20 mg/ml methoxyamine in pyridine (20µl, 16hr, 25°C) sylilation spiked-foetal-calf-serum-sample1rep1-extract Chromatography Agilent 7890A GC/MSD VF-5ms column 30mx 25mm df=25 µ Varian inc Varian VF5-MS Mass spectrometry positive 50-600 Agilent 5975C EI Agilent MSD APC_BSTFA2_1.CDF Data transformation APC_BSTFA2_1_peaks.csv Metabolite identification a_live10_mtbl_metabolite profiling_mass spectrometry_maf.csv Spiked 25 microliter 0.3;2.5 Gap Penalty; Retention Time Modulation 6000;13;3;2;2 Threshold; Min Num Ions; Relative Intensity; spectral skewing paramet
APC_BSTFA2_2 Extraction 20 mg/ml methoxyamine in pyridine (20µl, 16hr, 25°C) sylilation spiked-foetal-calf-serum-sample1rep1-extract Chromatography Agilent 7890A GC/MSD VF-5ms column 30mx 25mm df=25 µ Varian inc Varian VF5-MS Mass spectrometry positive 50-600 Agilent 5975C EI Agilent MSD APC_BSTFA2_2.CDF Data transformation APC_BSTFA2_2_peaks.csv Metabolite identification a_live10_mtbl_metabolite profiling_mass spectrometry_maf.csv Spiked 25 microliter 0.3;2.5 Gap Penalty; Retention Time Modulation 6000;13;3;2;2 Threshold; Min Num Ions; Relative Intensity; spectral skewing paramet
APC_BSTFA2_3 Extraction 20 mg/ml methoxyamine in pyridine (20µl, 16hr, 25°C) sylilation spiked-foetal-calf-serum-sample1rep1-extract Chromatography Agilent 7890A GC/MSD VF-5ms column 30mx 25mm df=25 µ Varian inc Varian VF5-MS Mass spectrometry positive 50-600 Agilent 5975C EI Agilent MSD APC_BSTFA2_3.CDF Data transformation APC_BSTFA2_3_peaks.csv Metabolite identification a_live10_mtbl_metabolite profiling_mass spectrometry_maf.csv Spiked 25 microliter 0.3;2.5 Gap Penalty; Retention Time Modulation 6000;13;3;2;2 Threshold; Min Num Ions; Relative Intensity; spectral skewing paramet
APC_BSTFA3_1 Extraction 20 mg/ml methoxyamine in pyridine (20µl, 16hr, 25°C) sylilation spiked-foetal-calf-serum-sample1rep1-extract Chromatography Agilent 7890A GC/MSD VF-5ms column 30mx 25mm df=25 µ Varian inc Varian VF5-MS Mass spectrometry positive 50-600 Agilent 5975C EI Agilent MSD APC_BSTFA3_1.CDF Data transformation APC_BSTFA3_1_peaks.csv Metabolite identification a_live10_mtbl_metabolite profiling_mass spectrometry_maf.csv Spiked 12 microliter 0.3;2.5 Gap Penalty; Retention Time Modulation 6000;13;3;2;2 Threshold; Min Num Ions; Relative Intensity; spectral skewing paramet
APC_BSTFA3_2 Extraction 20 mg/ml methoxyamine in pyridine (20µl, 16hr, 25°C) sylilation spiked-foetal-calf-serum-sample1rep1-extract Chromatography Agilent 7890A GC/MSD VF-5ms column 30mx 25mm df=25 µ Varian inc Varian VF5-MS Mass spectrometry positive 50-600 Agilent 5975C EI Agilent MSD APC_BSTFA3_2.CDF Data transformation APC_BSTFA3_2_peaks.csv Metabolite identification a_live10_mtbl_metabolite profiling_mass spectrometry_maf.csv Spiked 12 microliter 0.3;2.5 Gap Penalty; Retention Time Modulation 6000;13;3;2;2 Threshold; Min Num Ions; Relative Intensity; spectral skewing paramet
APC_BSTFA3_3 Extraction 20 mg/ml methoxyamine in pyridine (20µl, 16hr, 25°C) sylilation spiked-foetal-calf-serum-sample1rep1-extract Chromatography Agilent 7890A GC/MSD VF-5ms column 30mx 25mm df=25 µ Varian inc Varian VF5-MS Mass spectrometry positive 50-600 Agilent 5975C EI Agilent MSD APC_BSTFA3_3.CDF Data transformation APC_BSTFA3_3_peaks.csv Metabolite identification a_live10_mtbl_metabolite profiling_mass spectrometry_maf.csv Spiked 12 microliter 0.3;2.5 Gap Penalty; Retention Time Modulation 6000;13;3;2;2 Threshold; Min Num Ions; Relative Intensity; spectral skewing paramet
APC_BSTFA4_1 Extraction 20 mg/ml methoxyamine in pyridine (20µl, 16hr, 25°C) sylilation spiked-foetal-calf-serum-sample1rep1-extract Chromatography Agilent 7890A GC/MSD VF-5ms column 30mx 25mm df=25 µ Varian inc Varian VF5-MS Mass spectrometry positive 50-600 Agilent 5975C EI Agilent MSD APC_BSTFA4_1.CDF Data transformation APC_BSTFA4_1_peaks.csv Metabolite identification a_live10_mtbl_metabolite profiling_mass spectrometry_maf.csv Spiked 6 microliter 0.3;2.5 Gap Penalty; Retention Time Modulation 6000;13;3;2;2 Threshold; Min Num Ions; Relative Intensity; spectral skewing paramet
APC_BSTFA4_2 Extraction 20 mg/ml methoxyamine in pyridine (20µl, 16hr, 25°C) sylilation spiked-foetal-calf-serum-sample1rep1-extract Chromatography Agilent 7890A GC/MSD VF-5ms column 30mx 25mm df=25 µ Varian inc Varian VF5-MS Mass spectrometry positive 50-600 Agilent 5975C EI Agilent MSD APC_BSTFA4_2.CDF Data transformation APC_BSTFA4_2_peaks.csv Metabolite identification a_live10_mtbl_metabolite profiling_mass spectrometry_maf.csv Spiked 6 microliter 0.3;2.5 Gap Penalty; Retention Time Modulation 6000;13;3;2;2 Threshold; Min Num Ions; Relative Intensity; spectral skewing paramet
APC_BSTFA4_3 Extraction 20 mg/ml methoxyamine in pyridine (20µl, 16hr, 25°C) sylilation spiked-foetal-calf-serum-sample1rep1-extract Chromatography Agilent 7890A GC/MSD VF-5ms column 30mx 25mm df=25 µ Varian inc Varian VF5-MS Mass spectrometry positive 50-600 Agilent 5975C EI Agilent MSD APC_BSTFA4_3.CDF Data transformation APC_BSTFA4_3_peaks.csv Metabolite identification a_live10_mtbl_metabolite profiling_mass spectrometry_maf.csv Spiked 6 microliter 0.3;2.5 Gap Penalty; Retention Time Modulation 6000;13;3;2;2 Threshold; Min Num Ions; Relative Intensity; spectral skewing paramet
APC_BSTFA5_1 Extraction 20 mg/ml methoxyamine in pyridine (20µl, 16hr, 25°C) sylilation spiked-foetal-calf-serum-sample1rep1-extract Chromatography Agilent 7890A GC/MSD VF-5ms column 30mx 25mm df=25 µ Varian inc Varian VF5-MS Mass spectrometry positive 50-600 Agilent 5975C EI Agilent MSD APC_BSTFA5_1.CDF Data transformation APC_BSTFA5_1_peaks.csv Metabolite identification a_live10_mtbl_metabolite profiling_mass spectrometry_maf.csv Spiked 3 microliter 0.3;2.5 Gap Penalty; Retention Time Modulation 6000;13;3;2;2 Threshold; Min Num Ions; Relative Intensity; spectral skewing paramet
APC_BSTFA5_2 Extraction 20 mg/ml methoxyamine in pyridine (20µl, 16hr, 25°C) sylilation spiked-foetal-calf-serum-sample1rep1-extract Chromatography Agilent 7890A GC/MSD VF-5ms column 30mx 25mm df=25 µ Varian inc Varian VF5-MS Mass spectrometry positive 50-600 Agilent 5975C EI Agilent MSD APC_BSTFA5_2.CDF Data transformation APC_BSTFA5_2_peaks.csv Metabolite identification a_live10_mtbl_metabolite profiling_mass spectrometry_maf.csv Spiked 3 microliter 0.3;2.5 Gap Penalty; Retention Time Modulation 6000;13;3;2;2 Threshold; Min Num Ions; Relative Intensity; spectral skewing paramet
APC_BSTFA5_3 Extraction 20 mg/ml methoxyamine in pyridine (20µl, 16hr, 25°C) sylilation spiked-foetal-calf-serum-sample1rep1-extract Chromatography Agilent 7890A GC/MSD VF-5ms column 30mx 25mm df=25 µ Varian inc Varian VF5-MS Mass spectrometry positive 50-600 Agilent 5975C EI Agilent MSD APC_BSTFA5_3.CDF Data transformation APC_BSTFA5_3_peaks.csv Metabolite identification a_live10_mtbl_metabolite profiling_mass spectrometry_maf.csv Spiked 3 microliter 0.3;2.5 Gap Penalty; Retention Time Modulation 6000;13;3;2;2 Threshold; Min Num Ions; Relative Intensity; spectral skewing paramet
APC_BSTFA6_1 Extraction 20 mg/ml methoxyamine in pyridine (20µl, 16hr, 25°C) sylilation spiked-foetal-calf-serum-sample1rep1-extract Chromatography Agilent 7890A GC/MSD VF-5ms column 30mx 25mm df=25 µ Varian inc Varian VF5-MS Mass spectrometry positive 50-600 Agilent 5975C EI Agilent MSD APC_BSTFA6_1.CDF Data transformation APC_BSTFA6_1_peaks.csv Metabolite identification a_live10_mtbl_metabolite profiling_mass spectrometry_maf.csv Spiked 0 microliter 0.3;2.5 Gap Penalty; Retention Time Modulation 6000;13;3;2;2 Threshold; Min Num Ions; Relative Intensity; spectral skewing paramet
APC_BSTFA6_2 Extraction 20 mg/ml methoxyamine in pyridine (20µl, 16hr, 25°C) sylilation spiked-foetal-calf-serum-sample1rep1-extract Chromatography Agilent 7890A GC/MSD VF-5ms column 30mx 25mm df=25 µ Varian inc Varian VF5-MS Mass spectrometry positive 50-600 Agilent 5975C EI Agilent MSD APC_BSTFA6_2.CDF Data transformation APC_BSTFA6_2_peaks.csv Metabolite identification a_live10_mtbl_metabolite profiling_mass spectrometry_maf.csv Spiked 0 microliter 0.3;2.5 Gap Penalty; Retention Time Modulation 6000;13;3;2;2 Threshold; Min Num Ions; Relative Intensity; spectral skewing paramet
APC_BSTFA6_3 Extraction 20 mg/ml methoxyamine in pyridine (20µl, 16hr, 25°C) sylilation spiked-foetal-calf-serum-sample1rep1-extract Chromatography Agilent 7890A GC/MSD VF-5ms column 30mx 25mm df=25 µ Varian inc Varian VF5-MS Mass spectrometry positive 50-600 Agilent 5975C EI Agilent MSD APC_BSTFA6_3.CDF Data transformation APC_BSTFA6_3_peaks.csv Metabolite identification a_live10_mtbl_metabolite profiling_mass spectrometry_maf.csv Spiked 0 microliter 0.3;2.5 Gap Penalty; Retention Time Modulation 6000;13;3;2;2 Threshold; Min Num Ions; Relative Intensity; spectral skewing paramet
GC01_0812_066 Extraction None sylilation Metabolomics Australia.Group-1.Subject-1.Metabolite Mix-extract Chromatography Agilent 7890A GC/MSD VF-5ms column 30mx 25mm df=25 µ Varian inc Varian VF5-MS Mass spectrometry positive 50-600 Agilent 5975C EI Agilent MSD gc01_0812_066.cdf Data transformation GC01_0812_066_peaks.csv Metabolite identification a_live10_mtbl_metabolite profiling_mass spectrometry_maf.csv mixture 0 microliter 0.3;2.5 Gap Penalty; Retention Time Modulation 2000;5;3;2;2 Threshold; Min Num Ions; Relative Intensity; spectral skewing paramet
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