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.
RealDos is a small utility program which enhances the usage of existing DOS exit functions in CPSS software. RealDos frees CPSS graphics and code, making available to DOS applications the full screen as well as over 400K of memory. This paper describes the techniques used by the program and gives full operating instructions. The program itself is included on the accompanying disk.
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.
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.
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.1 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.
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