A software tool for the efficient and automatic analysis of GC/MS-based metabolomics data. Starting with raw MS data, MetaboliteDetector detects and subsequently identifies potential metabolites. Moreover, a comparative analysis of a large number of chromatograms can be performed in either a targeted or nontargeted approach. It automatically determines appropriate quantification ions and performs an integration of single ion peaks. The analysis results can directly be visualized with a principal component analysis. Since the manual input is limited to absolutely necessary parameters, the program is also usable for the analysis of high-throughput data. However, the intuitive graphical user interface of MetaboliteDetector additionally allows for a detailed examination of a single GC/MS chromatogram including single ion chromatograms, recorded mass spectra, and identified metabolite spectra in combination with the corresponding reference spectra obtained from a reference library. MetaboliteDetector is able to import GC/MS data in NetCDF and FastFlight format.
Allows peak identification, prediction, and data integration of MetAlign results. AIoutput is a non-targeted and targeted analysis software developed for Gas chromatography coupled to mass spectrometry (GC/MS) based metabolomics
Offers library searching of data generated from any Liquid Chromatography-Mass Spectrometry (LC-MS) and Gas chromatography-mass spectrometry (GC-MS) platform. AnalyzerPro is a commercial and comprehensive post-processing utility for low and high-resolution LC-MS and GC-MS data with multi-vendor data support. It also provides optimized workflows for sample-to-sample comparison, target component analysis, quantification.
Allows metabolome analysis of large-scale multiple reaction monitoring (MRM) assays. MRMPROBS is a universal program for targeted metabolomics using multiple reaction monitoring (MRM)- or selected reaction monitoring (SRM), as well as SCAN and data independent tandem mass spectrometry (MS/MS) acquisition (DIA) data. The software was developed for metabolomics but can also be applied to lipidomics and proteomics studies.
A powerful chemometrics platform designed to exploit the high information content of MS data and can be used in any MS-based differential analysis to determine relationships among two or more sample groups and variables. MPP provides advanced statistical analysis and visualization tools for GC/MS, LC/MS, CE/MS and ICP-MS data analysis. MPP also integrates smoothly with Agilent MassHunter Workstation, Spectrum Mill and ChemStation software and is the only platform that provides integrated identification/annotation of compounds and integrated pathway analysis for metabolomic and proteomic studies. The system also enables automated sample class prediction that revolutionizes mass spectrometer-based qualitative analysis of unknown samples in many applications.
Processes targeted mass spectrometry (MS) data. XCMS-MRM is a cloud-based data-analysis platform that integrates the repository METLIN-MRM for streamline experimental design, data processing, analysis and data sharing for targeted small-molecule analysis by MS. The software integrates quantitative and statistical data analyses that can facilitate the translational and cooperative use of MS.