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.
An open source tool which is a flexible and accurate method for pre-processing very large numbers of GC-MS samples within hours. A novel strategy was developed to iteratively correct and update retention time indices for searching and identifying metabolites. TargetSearch includes a graphical user interface to allow easy use by those unfamiliar with R. It allows fast and accurate data pre-processing for GC-MS experiments and overcomes the sample number limitations and manual curation requirements of existing software.
Provides a sensitive and complementary analysis method for the relative measurement of enzymatic activity and the detection of substrate subcellular localization. MAIMS is capable of finding the individual contributions of specifically labeled molecular subunits to large composite metabolites (such as UDP-GlcNAc and ATP) upon U-13 C-glucose administration and thereby hinting on the activity of several metabolic pathway activities.
Aims to formalize the analysis of gas chromatography-mass spectrometry (GC/MS) data. PYQUAN uses the AMDIS data to align the individual samples against the personal retention time (RT) library. It offers the possibility to backfill expected peaks in samples where AMDIS did not recognize those peaks. Moreover, this program utilizes AMDIS for producing for each peak a list of all possible identifications, based on a personally managed mass spectra library.
An industry standard mass spectrometer data system for acquiring, processing, and reporting data. Uniquely designed to meet the needs of today’s laboratory professionals in the food/flavor/fragrance, metabolomics, environmental, and petrochemical industries. ChromaTOF® offers seamless control of both the instrument and accessories, as well as an intuitive acquisition queue with built-in data processing.
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