期刊名称：Computational and Structural Biotechnology Journal
印刷版ISSN：2001-0370
出版年度：2019
卷号：17
页码：1113-1122
DOI：10.1016/j.csbj.2019.07.016
出版社：Computational and Structural Biotechnology Journal
摘要：The Lipid Annotation Service (LAS) is a representational state transfer (REST) application programming interface (API) service designed to aid researchers performing lipid annotation. It assigns certainty levels (very unlikely, unlikely, likely, and very likely) to the putative annotations received as input and explains the rationale of such assignments. Its rules, obtained from the Centre for Metabolomics and Bioanalysis (CEMBIO) and from a literature review, enable LAS to extract evidence to support or refute the annotations automatically by checking the inter-rule relationships. LAS is the first metabolite annotation tool capable of explaining in natural language (English) the evidence that supports or refutes the annotations. This facilitates the understanding of the results by the user and, thus, increases the user's confidence in the results. Concerning its performance, in an evaluation of blood plasma samples whose compounds had previously been identified using well-established standards, LAS yielded an F-measure higher than 80%.
关键词：Lipid annotation ; Explanations in natural language ; Knowledge based system ; REST API service ; API Application Programming Interface ; CEMBIO Centre for Metabolomics and Bioanalysis ; CER Ceramide ; CMM Ceu Mass Mediator ; CMM-ES CMM Expert System ; CS Composite Spectrum ; DG Diradylglycerols ; EM Experimental Mass ; FA Fatty Acid ; HMDB Human Metabolome Database ; InChI IUPAC International Chemical Identifier ; LAS Lipid Identification System ; LPC Lysoglycerophosphocholine ; LPE Lysoglycerophosphoethanolamine ; LPG Lysoglycerophosphoglycerol ; LPS Lysoglycerophosphoserine ; MB MassBank ; MZ MZedDB ; MG Monoradylglycerols ; PA Glycerophosphate ; PC Glycerophosphocholine ; PE Glycerophosphoethanolamine ; PI Glycerophosphoinositol ; PG Glycerophosphoglycerol ; PS Glycerophosphoserine ; REST REpresentational State Transfer ; RT Retention Time ; SM Phosphosphingolipid ; ST Sterol (Cholesterol ester) ; TG Triradylglycerols
