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A probability‐based socring technique for phase identification in X‐ray powder diffraction
Author(s) -
Schreiner W. N.,
Surdukowski C.,
Jenkins R.
Publication year - 1982
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/s0021889882012515
Subject(s) - line (geometry) , identification (biology) , displacement (psychology) , kernel (algebra) , algorithm , probability distribution , phase (matter) , diffraction , computer science , intensity (physics) , mathematics , optics , physics , statistics , geometry , combinatorics , psychology , botany , quantum mechanics , psychotherapist , biology
A multiphase identification search/match algorithm based on a probability scoring procedure has been designed and implemented as the kernel of the SANDMAN program. The probability distributions associated with the inexactitudes of the line intensities and d spacings (line positions) are discussed. Methods are developed to narrow the widths of the distributions by separating systematic and random errors. The probability‐based scoring algorithm is applied to diffractograms exhibiting substantial specimen displacement error, small broad peaks and large line‐intensity variations.