{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,5]],"date-time":"2026-03-05T18:40:42Z","timestamp":1772736042249,"version":"3.50.1"},"reference-count":6,"publisher":"Oxford University Press (OUP)","issue":"14","license":[{"start":{"date-parts":[[2017,3,11]],"date-time":"2017-03-11T00:00:00Z","timestamp":1489190400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/academic.oup.com\/journals\/pages\/about_us\/legal\/notices"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21575151"],"award-info":[{"award-number":["21575151"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2017,7,15]]},"abstract":"<jats:title>Abstract<\/jats:title>\n               <jats:sec>\n                  <jats:title>Summary<\/jats:title>\n                  <jats:p>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\u2019 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.<\/jats:p>\n               <\/jats:sec>\n               <jats:sec>\n                  <jats:title>Availability and Implementation<\/jats:title>\n                  <jats:p>The web server is freely available at: http:\/\/www.metabolomics-shanghai.org\/MetCCS\/.<\/jats:p>\n               <\/jats:sec>\n               <jats:sec>\n                  <jats:title>Supplementary information<\/jats:title>\n                  <jats:p>Supplementary data are available at Bioinformatics online.<\/jats:p>\n               <\/jats:sec>","DOI":"10.1093\/bioinformatics\/btx140","type":"journal-article","created":{"date-parts":[[2017,3,10]],"date-time":"2017-03-10T12:31:33Z","timestamp":1489149093000},"page":"2235-2237","source":"Crossref","is-referenced-by-count":76,"title":["MetCCS predictor: a web server for predicting collision cross-section values of metabolites in ion mobility-mass spectrometry based metabolomics"],"prefix":"10.1093","volume":"33","author":[{"given":"Zhiwei","family":"Zhou","sequence":"first","affiliation":[{"name":"Interdisciplinary Research Center on Biology and Chemistry, and Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai, People\u2019s Republic of China"}]},{"given":"Xin","family":"Xiong","sequence":"additional","affiliation":[{"name":"Interdisciplinary Research Center on Biology and Chemistry, and Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai, People\u2019s Republic of China"}]},{"given":"Zheng-Jiang","family":"Zhu","sequence":"additional","affiliation":[{"name":"Interdisciplinary Research Center on Biology and Chemistry, and Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai, People\u2019s Republic of China"}]}],"member":"286","published-online":{"date-parts":[[2017,3,11]]},"reference":[{"key":"2023051506483318500_btx140-B1","doi-asserted-by":"crossref","first-page":"1026","DOI":"10.1021\/ac202625t","article-title":"Structural characterization of drug-like compounds by ion mobility mass spectrometry: comparison of theoretical and experimentally derived nitrogen collision cross sections","volume":"84","author":"Campuzano","year":"2012","journal-title":"Anal. Chem"},{"key":"2023051506483318500_btx140-B2","doi-asserted-by":"crossref","first-page":"2107","DOI":"10.1021\/ac4038448","article-title":"Conformational ordering of biomolecules in the gas phase: nitrogen collision cross sections measured on a prototype high resolution drift tube ion mobility-mass spectrometer","volume":"86","author":"May","year":"2014","journal-title":"Anal. Chem"},{"key":"2023051506483318500_btx140-B3","doi-asserted-by":"crossref","first-page":"3985","DOI":"10.1021\/ac500405x","article-title":"Ion mobility derived collision cross sections to support metabolomics applications","volume":"86","author":"Paglia","year":"2014","journal-title":"Anal. Chem"},{"key":"2023051506483318500_btx140-B4","doi-asserted-by":"crossref","first-page":"263","DOI":"10.1038\/nrm3314","article-title":"Innovation: Metabolomics: the apogee of the omics trilogy","volume":"13","author":"Patti","year":"2012","journal-title":"Nat. Rev. Mol. Cell Biol"},{"key":"2023051506483318500_btx140-B5","doi-asserted-by":"crossref","first-page":"6545","DOI":"10.1007\/s00216-016-9820-5","article-title":"Contaminant screening of wastewater with HPLC-IM-qTOF-MS and LC+LC-IM-qTOF-MS using a CCS database","volume":"408","author":"Stephan","year":"2016","journal-title":"Anal. Bioanal. Chem"},{"key":"2023051506483318500_btx140-B6","doi-asserted-by":"crossref","first-page":"11084","DOI":"10.1021\/acs.analchem.6b03091","article-title":"Large-scale prediction of collision cross-section values for metabolites in ion mobility-mass spectrometry","volume":"88","author":"Zhou","year":"2016","journal-title":"Anal. Chem"}],"container-title":["Bioinformatics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/academic.oup.com\/bioinformatics\/article-pdf\/33\/14\/2235\/50315157\/bioinformatics_33_14_2235.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/academic.oup.com\/bioinformatics\/article-pdf\/33\/14\/2235\/50315157\/bioinformatics_33_14_2235.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,5,15]],"date-time":"2023-05-15T06:48:47Z","timestamp":1684133327000},"score":1,"resource":{"primary":{"URL":"https:\/\/academic.oup.com\/bioinformatics\/article\/33\/14\/2235\/3066291"}},"subtitle":[],"editor":[{"given":"Oliver","family":"Stegle","sequence":"additional","affiliation":[]}],"short-title":[],"issued":{"date-parts":[[2017,3,11]]},"references-count":6,"journal-issue":{"issue":"14","published-print":{"date-parts":[[2017,7,15]]}},"URL":"https:\/\/doi.org\/10.1093\/bioinformatics\/btx140","relation":{},"ISSN":["1367-4803","1367-4811"],"issn-type":[{"value":"1367-4803","type":"print"},{"value":"1367-4811","type":"electronic"}],"subject":[],"published-other":{"date-parts":[[2017,7,15]]},"published":{"date-parts":[[2017,3,11]]}}}