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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.
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Reference:
1. R. Laatikainen and K. Tuppurainen,
Computers Chem., 14, 109 (1990).
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Lines of Code: 1091
Microsoft FORTRAN (version 4.0 or later)
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