Prediction, Detection, and Validation of Isotope Clusters in Mass Spectrometry Data.
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ABSTRACT:
SUBMITTER: Treutler H
PROVIDER: S-EPMC5192443 | biostudies-literature | 2016 Oct
REPOSITORIES: biostudies-literature
Publications
Prediction, Detection, and Validation of Isotope Clusters in Mass Spectrometry Data.
Treutler Hendrik H Neumann Steffen S
Metabolites 20161020 4
Mass spectrometry is a key analytical platform for metabolomics. The precise quantification and identification of small molecules is a prerequisite for elucidating the metabolism and the detection, validation, and evaluation of isotope clusters in LC-MS data is important for this task. Here, we present an approach for the improved detection of isotope clusters using chemical prior knowledge and the validation of detected isotope clusters depending on the substance mass using database statistics. ...[more]
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