期刊
BIOINFORMATICS
卷 33, 期 14, 页码 2235-2237出版社
OXFORD UNIV PRESS
DOI: 10.1093/bioinformatics/btx140
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资金
- National Natural Science Foundation of China [21575151]
- State High-Tech Development Plan Award [2014AA020526]
- Thousand Youth Talents Program
In metabolomics, rigorous structural identification of metabolites presents a challenge for bioinformatics. The use of collision cross-section (CCS) values of metabolites derived from ion mobility-mass spectrometry effectively increases the confidence of metabolite identification, but this technique suffers from the limit number of available CCS values. Currently, there is no software available for rapidly generating the metabolites' CCS values. Here, we developed the first web server, namely, MetCCS Predictor, for predicting CCS values. It can predict the CCS values of metabolites using molecular descriptors within a few seconds. Common users with limited background on bioinformatics can benefit from this software and effectively improve the metabolite identification in metabolomics.
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