CompMS2Miner: An Automatable Metabolite Identification, Visualization, and Data-Sharing R Package for High-Resolution LC-MS Data Sets.
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ABSTRACT:
SUBMITTER: Edmands WM
PROVIDER: S-EPMC6338221 | biostudies-literature | 2017 Apr
REPOSITORIES: biostudies-literature
Publications
compMS2Miner: An Automatable Metabolite Identification, Visualization, and Data-Sharing R Package for High-Resolution LC-MS Data Sets.
Edmands William M B WM Petrick Lauren L Barupal Dinesh K DK Scalbert Augustin A Wilson Mark J MJ Wickliffe Jeffrey K JK Rappaport Stephen M SM
Analytical chemistry 20170327 7
A long-standing challenge of untargeted metabolomic profiling by ultrahigh-performance liquid chromatography-high-resolution mass spectrometry (UHPLC-HRMS) is efficient transition from unknown mass spectral features to confident metabolite annotations. The compMS<sup>2</sup>Miner (Comprehensive MS<sup>2</sup> Miner) package was developed in the R language to facilitate rapid, comprehensive feature annotation using a peak-picker-output and MS<sup>2</sup> data files as inputs. The number of MS<sup ...[more]
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