{"title":"快速质谱搜索的数据结构。","authors":"D. L. Sweeney","doi":"10.5702/massspectrometry.S0035","DOIUrl":null,"url":null,"abstract":"The combination of partitioning and systematic bond disconnection has been used to identify compounds from accurate-mass fragmentation data. This combination is very effective in excluding wrong answers that occur by chance. However, both processes are CPU intensive. This paper describes a novel data structure for representing molecules in a computer readable format that is conducive to very rapid mass spectral searching while still retaining the advantages of partitioning and systematic bond disconnection.","PeriodicalId":18243,"journal":{"name":"Mass spectrometry","volume":"22 1","pages":"S0035"},"PeriodicalIF":0.0000,"publicationDate":"2014-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"4","resultStr":"{\"title\":\"A Data Structure for Rapid Mass Spectral Searching.\",\"authors\":\"D. L. Sweeney\",\"doi\":\"10.5702/massspectrometry.S0035\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The combination of partitioning and systematic bond disconnection has been used to identify compounds from accurate-mass fragmentation data. This combination is very effective in excluding wrong answers that occur by chance. However, both processes are CPU intensive. This paper describes a novel data structure for representing molecules in a computer readable format that is conducive to very rapid mass spectral searching while still retaining the advantages of partitioning and systematic bond disconnection.\",\"PeriodicalId\":18243,\"journal\":{\"name\":\"Mass spectrometry\",\"volume\":\"22 1\",\"pages\":\"S0035\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2014-08-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"4\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Mass spectrometry\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.5702/massspectrometry.S0035\",\"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.S0035","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"Physics and Astronomy","Score":null,"Total":0}
A Data Structure for Rapid Mass Spectral Searching.
The combination of partitioning and systematic bond disconnection has been used to identify compounds from accurate-mass fragmentation data. This combination is very effective in excluding wrong answers that occur by chance. However, both processes are CPU intensive. This paper describes a novel data structure for representing molecules in a computer readable format that is conducive to very rapid mass spectral searching while still retaining the advantages of partitioning and systematic bond disconnection.
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