{"title":"‘kinfitsim’—a software to fit kinetic data to a user selected mechanism","authors":"I.B. Svir , O.V. Klymenko , M.S. Platz","doi":"10.1016/S0097-8485(02)00014-1","DOIUrl":null,"url":null,"abstract":"<div><p>A new software package, ‘<span>kinfitsim</span>’, for fitting and simulating kinetic data is presented. The main goals of the <span>kinfitsim</span> package are to obtain the best-fit parameters—rate constants, amplitudes and others—to a user specified chemical mechanism, plots of the calculated and experimental absorbance versus time, and a report to the user with the results. The <span>kinfitsim</span> package can be used in either chemical research or for educational purposes.</p></div>","PeriodicalId":79331,"journal":{"name":"Computers & chemistry","volume":"26 4","pages":"Pages 379-386"},"PeriodicalIF":0.0000,"publicationDate":"2002-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S0097-8485(02)00014-1","citationCount":"24","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computers & chemistry","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0097848502000141","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 24
Abstract
A new software package, ‘kinfitsim’, for fitting and simulating kinetic data is presented. The main goals of the kinfitsim package are to obtain the best-fit parameters—rate constants, amplitudes and others—to a user specified chemical mechanism, plots of the calculated and experimental absorbance versus time, and a report to the user with the results. The kinfitsim package can be used in either chemical research or for educational purposes.
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