Daniel Dalland, Linden Schrecker and King Kuok (Mimi) Hii
{"title":"Auto-VTNA: an automatic VTNA platform for determination of global rate laws†‡","authors":"Daniel Dalland, Linden Schrecker and King Kuok (Mimi) Hii","doi":"10.1039/D4DD00111G","DOIUrl":null,"url":null,"abstract":"<p >The ability and desire to collect kinetic data has greatly increased in recent years, requiring more automated and quantitative methods for analysis. In this work, an automated program (Auto-VTNA) is developed, to simplify the kinetic analysis workflow. Auto-VTNA allows all the reaction orders to be determined concurrently, expediting the process of kinetic analysis. Auto-VTNA performs well on noisy or sparse data sets and can handle complex reactions involving multiple reaction orders. Quantitative error analysis and facile visualisation allows users to numerically justify and robustly present their findings. Auto-VTNA can be used through a free graphical user interface (GUI), requiring no coding or expert kinetic model input from the user, and can be customised and built on if required.</p>","PeriodicalId":72816,"journal":{"name":"Digital discovery","volume":" 10","pages":" 2118-2129"},"PeriodicalIF":6.2000,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2024/dd/d4dd00111g?page=search","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Digital discovery","FirstCategoryId":"1085","ListUrlMain":"https://pubs.rsc.org/en/content/articlelanding/2024/dd/d4dd00111g","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
The ability and desire to collect kinetic data has greatly increased in recent years, requiring more automated and quantitative methods for analysis. In this work, an automated program (Auto-VTNA) is developed, to simplify the kinetic analysis workflow. Auto-VTNA allows all the reaction orders to be determined concurrently, expediting the process of kinetic analysis. Auto-VTNA performs well on noisy or sparse data sets and can handle complex reactions involving multiple reaction orders. Quantitative error analysis and facile visualisation allows users to numerically justify and robustly present their findings. Auto-VTNA can be used through a free graphical user interface (GUI), requiring no coding or expert kinetic model input from the user, and can be customised and built on if required.
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