A comparative study of point-to-point algorithms for matching spectra Li, Jianfeng en_US Hibbert, D. Brynn en_US Fuller, Stephen en_US Vaughn, Gary en_US 2021-11-25T13:06:06Z 2021-11-25T13:06:06Z 2006 en_US
dc.description.abstract Matching spectra is necessary for database searches, assessing the source of an unknown sample, structure elucidation, and classification of spectra. A direct method of matching is to compare, point by point, two digitized spectra, the outcome being a parameter that quantifies the degree of similarity or dissimilarity between the spectra. Examples studied here are correlation coefficient squared and Euclidean cosine squared, both applied to the raw spectra and first-difference values of absorbance. It is shown that spectra do not fulfill the requirements for a normal statistical interpretation of the correlation coefficient; in particular, they are not normally distributed variables. It is therefore not correct to use a Student`s t-test to calculate the probability of the null hypothesis that two spectra are not correlated on the basis of a correlation coefficient between them. We have investigated the effect on the similarity indices of systematically changing the mean and standard deviation of a single Gaussian peak relative to a reference Gaussian peak, of changing one peak, and of changing many peaks, in a simulated 10-peak spectrum. Squared Euclidean cosine is least sensitive to changes and the first-difference methods are most sensitive to changes in mean and standard deviation of peaks. A shift of the center of a peak has a greater effect on the indices than increases in peak width, but a decrease in peak width does lead to significant changes in the indices. We recommend that if these indices are to be used to match spectra, appropriate windows should be chosen to avoid dilution by regions with no significant change. (c) 2005 Elsevier B.V. All rights reserved. en_US
dc.identifier.issn 0169-7439 en_US
dc.language English
dc.language.iso EN en_US
dc.rights CC BY-NC-ND 3.0 en_US
dc.rights.uri en_US
dc.source Legacy MARC en_US
dc.subject.other matching spectra en_US
dc.subject.other correlation coefficient en_US
dc.subject.other euclidean cosine en_US
dc.subject.other similarity en_US
dc.subject.other index en_US
dc.title A comparative study of point-to-point algorithms for matching spectra en_US
dc.type Journal Article en
dcterms.accessRights open access
dspace.entity.type Publication en_US
unsw.description.publisherStatement Journal homepage: en_US
unsw.identifier.doiPublisher en_US
unsw.relation.faculty Science
unsw.relation.ispartofissue 1-2 en_US
unsw.relation.ispartofjournal Chemometrics and Intelligent Laboratory Systems en_US
unsw.relation.ispartofpagefrompageto 50-58 en_US
unsw.relation.ispartofvolume 82 en_US
unsw.relation.originalPublicationAffiliation Li, Jianfeng, Chemistry, Faculty of Science, UNSW en_US
unsw.relation.originalPublicationAffiliation Hibbert, D. Brynn, Chemistry, Faculty of Science, UNSW en_US
unsw.relation.originalPublicationAffiliation Fuller, Stephen, Department of Environment and Conservation (NSW) en_US
unsw.relation.originalPublicationAffiliation Vaughn, Gary, Department of Environment and Conservation (NSW) en_US School of Chemistry *
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