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Development and validation of the PyMS Mass Spectrometry software

ABSTRACT: 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.

INSTRUMENT(S): Agilent 5975E GC/MSD (Agilent)

SUBMITTER: Sean O'Callaghan

PROVIDER: MTBLS6 | MetaboLights | 2012-03-29

REPOSITORIES: MetaboLights

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Project description:This study aims at assessing the capability of comparing and combining different instrumental platforms in an untargeted approach with a view of detecting chemical contaminants in food matrices at low levels. A strategy based on liquid chromatography-high resolution mass spectrometry (LC-HRMS) and chemometrics has been applied on two different complex food contamination scenarios, with tea as study product. The first scenario aimed at mimic the presence of a dozen of contaminants at levels just above regulatory limits (i.e. 10 and 30 μg/kg); the second scenario, more complex, aimed at simulate the presence of several different contaminations at levels close to regulatory limits (10 μg/kg) in different samples. This work was carried on two LC-HRMS platforms (with respectively ToF and Orbitrap mass analyzer technologies), and a highly automated data treatment workflow was implemented to deal with data acquired on both platforms. The untargeted approach performed well on all scenarios (even the most complex) and analytical platforms. Performance comparison between LC-HRMS technologies was made possible thanks to a vendor-neutral data treatment process. Sub-samples of black tea (Keemun type, gross, China) were spiked at 10 µg/kg levels with two different spiking mixes: Three sub-samples were spiked with a pool of 11 contaminants (spiking mix n°1); and Three sub-samples were spiked with 3 others contaminants (malathion, OTA, BPS, spiking mix n°2). Samples were then extracted with a generic method and analyzed by LC-HRMS (in both positive and negative ionization modes) on two platforms (respectively Orbitrap and ToF to generate a total of four data sets. Black tea spiked with contaminants is reported in the current study MTBLS772. Green tea spiked with contaminants is reported in MTBLS771. Linked Studies: <a href='https://www.ebi.ac.uk/metabolights/MTBLS771' target='_blank'>MTBLS771</a>

			Action	DRS
	MTBLS6	Other
	FILES	Other
	a_MTBLS6_live10_metabolite_profiling_mass_spectrometry.txt	Txt
	i_Investigation.txt	Txt
	s_MTBLS6.txt	Txt

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Development and validation of the PyMS Mass Spectrometry software

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