{"title":"基于同位素模式分析的分子式鉴定及碎片树计算。","authors":"Kai Dührkop, Franziska Hufsky, Sebastian Böcker","doi":"10.5702/massspectrometry.S0037","DOIUrl":null,"url":null,"abstract":"We present the results of a fully automated de novo approach for identification of molecular formulas in the CASMI 2013 contest. Only results for Category 1 (molecular formula identification) were submitted. Our approach combines isotope pattern analysis and fragmentation pattern analysis and is completely independent from any (spectral and structural) database. We correctly identified the molecular formula for ten out of twelve challenges, being the best automated method competing in this category.","PeriodicalId":18243,"journal":{"name":"Mass spectrometry","volume":"1 3","pages":"S0037"},"PeriodicalIF":0.0000,"publicationDate":"2014-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.5702/massspectrometry.S0037","citationCount":"21","resultStr":"{\"title\":\"Molecular Formula Identification Using Isotope Pattern Analysis and Calculation of Fragmentation Trees.\",\"authors\":\"Kai Dührkop, Franziska Hufsky, Sebastian Böcker\",\"doi\":\"10.5702/massspectrometry.S0037\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"We present the results of a fully automated de novo approach for identification of molecular formulas in the CASMI 2013 contest. Only results for Category 1 (molecular formula identification) were submitted. Our approach combines isotope pattern analysis and fragmentation pattern analysis and is completely independent from any (spectral and structural) database. We correctly identified the molecular formula for ten out of twelve challenges, being the best automated method competing in this category.\",\"PeriodicalId\":18243,\"journal\":{\"name\":\"Mass spectrometry\",\"volume\":\"1 3\",\"pages\":\"S0037\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2014-08-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.5702/massspectrometry.S0037\",\"citationCount\":\"21\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Mass spectrometry\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.5702/massspectrometry.S0037\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"Physics and Astronomy\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Mass spectrometry","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.5702/massspectrometry.S0037","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"Physics and Astronomy","Score":null,"Total":0}
Molecular Formula Identification Using Isotope Pattern Analysis and Calculation of Fragmentation Trees.
We present the results of a fully automated de novo approach for identification of molecular formulas in the CASMI 2013 contest. Only results for Category 1 (molecular formula identification) were submitted. Our approach combines isotope pattern analysis and fragmentation pattern analysis and is completely independent from any (spectral and structural) database. We correctly identified the molecular formula for ten out of twelve challenges, being the best automated method competing in this category.
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