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Appendix: Instructions 附录:指令
Tetrahedron Computer Methodology Pub Date : 1989-01-01 DOI: 10.1016/0898-5529(89)90038-9
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引用次数: 0
Principal components analysis and partial least squares regression 主成分分析与偏最小二乘回归
Tetrahedron Computer Methodology Pub Date : 1989-01-01 DOI: 10.1016/0898-5529(89)90004-3
W.J. Dunn III ∗ , D.R. Scott , W.G. Glen ∗
{"title":"Principal components analysis and partial least squares regression","authors":"W.J. Dunn III ∗ ,&nbsp;D.R. Scott ,&nbsp;W.G. Glen ∗","doi":"10.1016/0898-5529(89)90004-3","DOIUrl":"10.1016/0898-5529(89)90004-3","url":null,"abstract":"<div><p>The mathematics behind the techniques of principal component analysis and partial least squares regression is presented in detail, starting from the appropriate extrema conditions. The meaning of the resultant vectors and many of their mathematical interrelationships are also presented. Also, partial least squares is developed as a ‘modification’ of principal component analysis to underline the relationship between these two techniques. The adjacent paper includes applications.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"2 6","pages":"Pages 349-376"},"PeriodicalIF":0.0,"publicationDate":"1989-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0898-5529(89)90004-3","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88526426","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 124
RealDos: A DOS exit utility for CPSS users RealDos:为CPSS用户提供的DOS退出实用程序
Tetrahedron Computer Methodology Pub Date : 1989-01-01 DOI: 10.1016/0898-5529(89)90013-4
J. D. Dill
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引用次数: 0
Word perfect® 5.0 format Word perfect®5.0格式
Tetrahedron Computer Methodology Pub Date : 1989-01-01 DOI: 10.1016/0898-5529(89)90041-9
{"title":"Word perfect® 5.0 format","authors":"","doi":"10.1016/0898-5529(89)90041-9","DOIUrl":"https://doi.org/10.1016/0898-5529(89)90041-9","url":null,"abstract":"","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"2 3","pages":"Pages 131-132"},"PeriodicalIF":0.0,"publicationDate":"1989-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0898-5529(89)90041-9","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"137009304","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Study of the geometric trends and rotational constants of 1-fluoro-2-propanol and 2-fluoropropanol by Ab Initio calculations 用从头算方法研究了1-氟-2-丙醇和2-氟丙醇的几何变化趋势和旋转常数
Tetrahedron Computer Methodology Pub Date : 1989-01-01 DOI: 10.1016/0898-5529(89)90010-9
B. Fernández, R. Mosquera, M. A. Ríos, S. Vázquez
{"title":"Study of the geometric trends and rotational constants of 1-fluoro-2-propanol and 2-fluoropropanol by Ab Initio calculations","authors":"B. Fernández, R. Mosquera, M. A. Ríos, S. Vázquez","doi":"10.1016/0898-5529(89)90010-9","DOIUrl":"https://doi.org/10.1016/0898-5529(89)90010-9","url":null,"abstract":"","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"13 1","pages":"85-92"},"PeriodicalIF":0.0,"publicationDate":"1989-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78370452","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
RealDos: A DOS exit utility for CPSS users RealDos:为CPSS用户提供的DOS退出实用程序
Tetrahedron Computer Methodology Pub Date : 1989-01-01 DOI: 10.1016/0898-5529(89)90013-4
James D. Dill
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引用次数: 0
CIPSLINE pc CIPSLINE电脑
Tetrahedron Computer Methodology Pub Date : 1989-01-01 DOI: 10.1016/0898-5529(89)90006-7
Richard C. Allen Ph.D.
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引用次数: 0
UNIPALS: Software for principal components analysis and partial least squares regression 主成分分析和偏最小二乘回归软件
Tetrahedron Computer Methodology Pub Date : 1989-01-01 DOI: 10.1016/0898-5529(89)90005-5
W.Graham Glen , M. Sarker , W.J. Dunn III ∗ , D.R. Scott
{"title":"UNIPALS: Software for principal components analysis and partial least squares regression","authors":"W.Graham Glen ,&nbsp;M. Sarker ,&nbsp;W.J. Dunn III ∗ ,&nbsp;D.R. Scott","doi":"10.1016/0898-5529(89)90005-5","DOIUrl":"10.1016/0898-5529(89)90005-5","url":null,"abstract":"<div><p>Software for the analysis of multivariate chemical data by principal components and partial least squares methods is included on disk. The methods extract latent variables from the chemical data with the UNIversal PArtial Least Squares or UNIPALS algorithm. The software is written in BASIC, provides a number of editing and preprocessing options and is interactive. The method provided here is limited to the analysis of 20 × 20 matrices. It contains options for the graphical display of scores and loadings for interpretation of the results of analyses.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"2 6","pages":"Pages 377-396"},"PeriodicalIF":0.0,"publicationDate":"1989-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0898-5529(89)90005-5","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75258790","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 52
COST: A computer program for the economical evaluation of syntheses 成本:对合成物进行经济评价的计算机程序
Tetrahedron Computer Methodology Pub Date : 1989-01-01 DOI: 10.1016/0898-5529(89)90037-7
Per H.J. Carlsen ∗, Oyvind Edvardsen
{"title":"COST: A computer program for the economical evaluation of syntheses","authors":"Per H.J. Carlsen ∗,&nbsp;Oyvind Edvardsen","doi":"10.1016/0898-5529(89)90037-7","DOIUrl":"10.1016/0898-5529(89)90037-7","url":null,"abstract":"<div><p>A computer program, COST, is described and included on disk, that can be used for calculations of the costs associated with the synthesis of organic compounds. Syntheses can be entered into COST directly from e.g., the experimental sections in literature syntheses. The program on disk in this issue includes a user modifiable reagent database with prices, safety and other information. The program will generate a report for each synthesis analyzed. The manual and report for a synthesis example are included in the appendix.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"2 5","pages":"Pages 305-308"},"PeriodicalIF":0.0,"publicationDate":"1989-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0898-5529(89)90037-7","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81345081","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A simple algorithm for exploitation of the Runge-Kutta method in kinetics simulations associated with a given mechanistic scheme: the KINARBER program 在动力学模拟中利用龙格-库塔方法的一个简单算法与给定的机制方案相关联:KINARBER程序
Tetrahedron Computer Methodology Pub Date : 1989-01-01 DOI: 10.1016/0898-5529(89)90044-4
A. Bertrand, M. Arbelot ∗, M. Chanon
{"title":"A simple algorithm for exploitation of the Runge-Kutta method in kinetics simulations associated with a given mechanistic scheme: the KINARBER program","authors":"A. Bertrand,&nbsp;M. Arbelot ∗,&nbsp;M. Chanon","doi":"10.1016/0898-5529(89)90044-4","DOIUrl":"10.1016/0898-5529(89)90044-4","url":null,"abstract":"<div><p>KINARBER is a program for kinetic simulation, able to numerically simulate the kinetic behaviour of any chemical mechanism. Working on IBM PC or compatible and highly convivial, it only needs as input the mechanism in chemical language and the supposed rate constants for every elementary step. It gives in tabular or graphical forms the evolution of reagents and products as a function of time. It is based on the Runge-Kutta numerical integration method.<sup>1</sup> We include a C-language version in source and executable and describe in detail its structure and the directions for using it. Its utility is illustrated by studying some problems raised by free radical clock reactions.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"2 3","pages":"Pages 153-165"},"PeriodicalIF":0.0,"publicationDate":"1989-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0898-5529(89)90044-4","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76403556","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
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