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MetabolomicsSoftware tool for internal standard based normalization of lipids, and effect of data-processing strategies on resulting values

BACKGROUND: Lipidomics, the comprehensive measurement of lipids within a biological system or substrate, is an emerging field with significant potential for improving clinical diagnosis and our understanding of health and disease. While lipids diverse biological roles contribute ...

2022-05-17 | MTBLS710 | MetaboLights
MetabolomicsDevelopment and validation of the PyMS Mass Spectrometry software
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. ...
2012-03-29 | MTBLS6 | MetaboLights
MetabolomicsComprehensive evaluation of untargeted metabolomics data processing software in feature detection, quantification and discriminating marker selection
Data analysis represents a key challenge for untargeted metabolomics studies and it commonly requires extensive processing of more than thousands of metabolite peaks included in raw high-resolution MS data. Although a number of software packages have been developed to facilitate untargeted data proc...
2019-11-19 | MTBLS733 | MetaboLights
MetabolomicsComprehensive evaluation of untargeted metabolomics data processing software in feature detection, quantification and discriminating marker selection (AB SCIEX TripleTOF 6600 assay)

Data analysis represents a key challenge for untargeted metabolomics studies and it commonly requires extensive processing of more than thousands of metabolite peaks included in raw high-resolution MS data. Although a number of software packages have been developed to facilitate untargeted data p...

2019-11-19 | MTBLS736 | MetaboLights
MetabolomicsMetaboKit: a comprehensive data extraction tool for untargeted metabolomics (Standard mixture assay)

We have developed MetaboKit, a comprehensive software package for compound identification and relative quantification in mass spectrometry-based untargeted metabolomics analysis. In data dependent acquisition (DDA) analysis, MetaboKit constructs a customized spectral library with compound identit...

2021-11-05 | MTBLS1311 | MetaboLights
MetabolomicsMetaboKit: a comprehensive data extraction tool for untargeted metabolomics (Mouse liver assays)

We have developed MetaboKit, a comprehensive software package for compound identification and relative quantification in mass spectrometry-based untargeted metabolomics analysis. In data dependent acquisition (DDA) analysis, MetaboKit constructs a customized spectral library with compound identit...

2021-11-02 | MTBLS1266 | MetaboLights
MetabolomicsLipidOA: A Machine-Learning and Prior-Knowledge-Based Tool for Structural Annotation of Glycerophospholipids
The Paternò-Büchi (PB) reaction is a carbon-carbon double bond (C═C)-specific derivatization reaction that can be used to pinpoint the location(s) of C═C(s) in unsaturated lipids and quantitate the location of isomers when coupled with tandem mass spectrometry (MS/MS). As the data of PB-MS/MS are in...
2022-11-23 | MTBLS6075 | MetaboLights
MetabolomicsOptimizing peak picking and development of a suspect screening tool for rapid annotation of the human chemical exposome from LC- HRMS datasets
The technological advances of cutting-edge high-resolution mass spectrometry (HRMS) has set the stage for a new paradigm for exposure assessment. However, it is critical to ensure that bioinformatics software developed to process raw HRMS data can disentangle low-abundant xenobiotics from the noise....
2021-01-04 | MTBLS1785 | MetaboLights
MetabolomicsUrine Latin Square Spike-In for testing the NMR quantification tool, MetaboQuant
To test the quantification performance of MetaboQuant and other NMR quantification tools, a set of eight metabolites were added to replicates of a urine sample in varying concentrations. The metabolites were alanine, creatinine, histidine, betaine, acetate, phosphocreatine, β-hydroxybutyrate (BHBA) ...
2013-01-10 | MTBLS25 | MetaboLights
MetabolomicseRah: A computational tool integrating spectral deconvolution and alignment with quantification and identification of metabolites in GCMS- based metabolomics
Gas chromatography coupled to mass spectrometry (GC-MS) has been a long- standing approach used for identifying small molecules due to the highly reproducible ionization process of electron impact ionization (EI). However, the use of GC-EI MS in untargeted metabolomics produces large and complex dat...
2016-09-22 | MTBLS321 | MetaboLights
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