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QCMP089. FACTJOB: Transformation of Abstract Factor
Solution to Real One in the Presence of
Linear Constraints
by R. Laatikainen and K. Tuppurainen, Kuopio University NMR Research Group, Department of Chemistry, University of Kuopio, P. O. Box 6, SF-70211 Kuopio, Finland FACTJOB is a program for transformation of an abstract factor space into a real one. The transformation matrix is derived iteratively by a Newton-Raphson procedure. One can give linear constraints for both score and loading matrix elements of the real solution, and one can also require that they are positive and that the sum of scores for each case is equal to one. The procedure can be applied, for example, for chemical component analysis (CCA) from spectroscopic data. A detailed description of the method can be found in Ref. 1. An example of CCA for spectroscopic data is provided. The present version is able to handle larger data than the version in Ref. 1 and some formats are changed for this reason. FACTJOB will run on an IBM PC/XT/AT with 512 Kb internal memory, a hard disk and a math co-processor. _________ Reference: 1. R. Laatikainen and K. Tuppurainen, Computers Chem., 14, 109 (1990). _________ Lines of Code: 1091 Microsoft FORTRAN (version 4.0 or later) |