EMSL-Computing/PeakDecoder
A workflow for metabolite identification and accurate profiling in multidimensional LC-IM-MS-DIA measurements. DOI: 10.5281/zenodo.
This tool helps scientists accurately identify and quantify metabolites from complex biological samples analyzed using multidimensional LC-IM-MS-DIA measurements. You feed in raw mass spectrometry data and a list of potential metabolites, and it outputs reliable metabolite identifications along with an estimated error rate. Metabolomics researchers and biochemists will find this useful for precise compound annotation in their studies.
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Use this if you need a machine learning-driven approach to precisely identify and profile metabolites from LC-IM-MS-DIA data and assess the confidence of your identifications.
Not ideal if your mass spectrometry data does not include ion mobility spectrometry (IM) or is not collected using data-independent acquisition (DIA) methods.
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16
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4
Language
R
License
BSD-2-Clause
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Last pushed
Apr 25, 2023
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