A software tool for the alignment of large GC-MS-based metabolite profiling experiments into statistically accessible data matrices. The matrix generation is directed by co-analysis of retention index (RI) marker substances within each chromatogram and the simultaneous in-parallel analysis of mixtures of reference compounds is recommended. In addition, we offer automated extraction of quantitative data from predefined mass fragments, time groups of mass fragments or clusters of intensity-correlated mass fragments. TagFinder is freely available for academic use.
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.
Assists users in analyzing unsupervised data mining on gas chromatography-mass spectrometry data. MSeasy is an alternative approach for gas chromatography-mass spectrometry (GC-MS) data processing, insensitive to shift in retention time. It works directly on the raw mass spectra (MS) rather than on extensively corrected chromatograms. This method accelerates the data processing and supports interpretation of complex GC-MS datasets by extracting human-understandable structure and supplying quality control criteria.
A web-based tool that objectively quantifies every metabolite peak detected in a set of samples and aligns peaks across multiple samples to enable quantitative comparison of each metabolite between samples. The analysis incorporates quantification of multiple peaks/ions that have different chromatographic retention times but are detected within a single SRM transition.
Provides functions to schedule the high-throughput acquisition of targeted tandem mass spectrometry data. MetShot performs (1) preparation and export of liquid chromatography coupled to tandem mass spectrometry (LC–MS/MS) methods, followed by data acquisition; and (2) processing of the resulting LC–MS/MS raw data and extraction of tandem mass spectra into compound spectra.
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