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XPKFIT : peak separation with arbitrary relations among the component peaks
Author(s) -
Hayakawa M.,
Oka M.
Publication year - 1981
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889881008984
Subject(s) - fortran , separation (statistics) , component (thermodynamics) , computation , function (biology) , composite number , mathematics , algorithm , combinatorics , computer science , physics , statistics , thermodynamics , programming language , evolutionary biology , biology
A computer program for the separation of a composite peak into the components and the background has been written in Fortran. Each component is approximated by a function of the formwhere c, d, e and f are the parameters to be determined by a least‐squares method. Arbitrary, known or assumed relations among the parameters of different components may be read in to reduce the number of independent parameters and save computation time or, in other cases, to offer a better chance of separating a complex composite peak by varying a subset of the parameters.