{"title":"Reproducing the color with reformulated recipe","authors":"Jinming Fan , Chao Qian , Shaodong Zhou","doi":"10.1016/j.aichem.2023.100003","DOIUrl":null,"url":null,"abstract":"<div><p>A reverse molecule contribution (reMC) - molecule contribution (MC) – Machine learning (ML) protocol for disassemble and reproduce the spectrum is presented. By splitting the mixture spectrum with monochromophoric spectra in the database in a “Peeling-Onion” manner, a new recipe can be obtained. Upon comparison of the reproduced spectrum (with the forward molecular contribution - machine learning method) with the original one, the reliability of the proposed method is justified.</p></div>","PeriodicalId":72302,"journal":{"name":"Artificial intelligence chemistry","volume":"1 1","pages":"Article 100003"},"PeriodicalIF":0.0000,"publicationDate":"2023-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Artificial intelligence chemistry","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2949747723000039","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
Abstract
A reverse molecule contribution (reMC) - molecule contribution (MC) – Machine learning (ML) protocol for disassemble and reproduce the spectrum is presented. By splitting the mixture spectrum with monochromophoric spectra in the database in a “Peeling-Onion” manner, a new recipe can be obtained. Upon comparison of the reproduced spectrum (with the forward molecular contribution - machine learning method) with the original one, the reliability of the proposed method is justified.
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