{"title":"用于检索、处理和预测化学反应速率和平衡常数的计算机化数据库和软件","authors":"V. Palm, N. Palm, T. Tenno","doi":"10.3176/chem.2006.1.01","DOIUrl":null,"url":null,"abstract":"A computerized database on rate and equilibrium constants of chemical reactions was created. Two versions of the database, one limited to the pKa data, which employs the graphical display of the structures, and the other that enables systematic withdrawal of data selected by several conditions over all 14 main reaction types, are represented. The algorithm for statistical treatment of large sets of data to create and check mathematical models for their chemical interpretation was modified and refined. The software has been used for the treatment of large sets of data on solvent and subtituent effects and can be employed for the prognosis of new data not yet studied experimentally.","PeriodicalId":20551,"journal":{"name":"Proceedings of the Estonian Academy of Sciences. Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2006-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Computerized database and software for retrieval, processing, and prognosis of rate and equilibrium constants of chemical reactions\",\"authors\":\"V. Palm, N. Palm, T. Tenno\",\"doi\":\"10.3176/chem.2006.1.01\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"A computerized database on rate and equilibrium constants of chemical reactions was created. Two versions of the database, one limited to the pKa data, which employs the graphical display of the structures, and the other that enables systematic withdrawal of data selected by several conditions over all 14 main reaction types, are represented. The algorithm for statistical treatment of large sets of data to create and check mathematical models for their chemical interpretation was modified and refined. The software has been used for the treatment of large sets of data on solvent and subtituent effects and can be employed for the prognosis of new data not yet studied experimentally.\",\"PeriodicalId\":20551,\"journal\":{\"name\":\"Proceedings of the Estonian Academy of Sciences. Chemistry\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2006-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Proceedings of the Estonian Academy of Sciences. Chemistry\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.3176/chem.2006.1.01\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Proceedings of the Estonian Academy of Sciences. Chemistry","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.3176/chem.2006.1.01","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Computerized database and software for retrieval, processing, and prognosis of rate and equilibrium constants of chemical reactions
A computerized database on rate and equilibrium constants of chemical reactions was created. Two versions of the database, one limited to the pKa data, which employs the graphical display of the structures, and the other that enables systematic withdrawal of data selected by several conditions over all 14 main reaction types, are represented. The algorithm for statistical treatment of large sets of data to create and check mathematical models for their chemical interpretation was modified and refined. The software has been used for the treatment of large sets of data on solvent and subtituent effects and can be employed for the prognosis of new data not yet studied experimentally.
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