ADAP-KDB: A Spectral Knowledgebase for Tracking and Prioritizing Unknown GC-MS Spectra in the NIH's Metabolomics Data Repository.
Journal
Analytical chemistry
ISSN: 1520-6882
Titre abrégé: Anal Chem
Pays: United States
ID NLM: 0370536
Informations de publication
Date de publication:
14 09 2021
14 09 2021
Historique:
pubmed:
31
8
2021
medline:
18
9
2021
entrez:
30
8
2021
Statut:
ppublish
Résumé
We report the development of a spectral knowledgebase named ADAP-KDB for tracking and prioritizing unknown gas chromatography-mass spectrometry (GC-MS) spectra in the NIH's Metabolomics Data Repository-a national and international repository for metabolomics data. ADAP-KDB consists of two parts. One part is a computational workflow that preprocesses raw mass spectrometry data and derives consensus mass spectra. The other part is a web portal for users to browse the consensus spectra and match query spectra against them. For each consensus spectrum, the Gini-Simpson diversity index and the
Identifiants
pubmed: 34455770
doi: 10.1021/acs.analchem.1c00355
doi:
Types de publication
Journal Article
Research Support, N.I.H., Extramural
Research Support, U.S. Gov't, Non-P.H.S.
Langues
eng
Sous-ensembles de citation
IM
Pagination
12213-12220Subventions
Organisme : NCI NIH HHS
ID : U01 CA235507
Pays : United States
Organisme : NIDDK NIH HHS
ID : U2C DK119886
Pays : United States