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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.

MRMPROBS / Multiple Reaction Monitoring-based PROBabilistic System

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.

MPP / Mass Profiler Professional

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.