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Interpretation of FTIR spectra of polymers and Raman spectra of car paints by means of likelihood ratio approach supported by wavelet transform for reducing data dimensionality

Interpretation of FTIR spectra of polymers and Raman ...

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dc.contributor.author Martyna, Agnieszka [USOS61911] pl
dc.contributor.author Michalska, Aleksandra pl
dc.contributor.author Zadora, Grzegorz pl
dc.date.accessioned 2015-11-21T11:50:00Z
dc.date.available 2015-11-21T11:50:00Z
dc.date.issued 2015 pl
dc.identifier.issn 1618-2642 pl
dc.identifier.uri http://ruj.uj.edu.pl/xmlui/handle/item/17002
dc.language eng pl
dc.title Interpretation of FTIR spectra of polymers and Raman spectra of car paints by means of likelihood ratio approach supported by wavelet transform for reducing data dimensionality pl
dc.type JournalArticle pl
dc.description.physical 3357-3376 pl
dc.identifier.weblink https://link.springer.com/content/pdf/10.1007%2Fs00216-015-8558-9.pdf pl
dc.abstract.en The problem of interpretation of common provenance of the samples within the infrared spectra database of polypropylene samples from car body parts and plastic containers as well as Raman spectra databases of blue solid and metallic automotive paints was under investigation. The research involved statistical tools such as likelihood ratio (LR) approach for expressing the evidential value of observed similarities and differences in the recorded spectra. Since the LR models can be easily proposed for databases described by a few variables, research focused on the problem of spectra dimensionality reduction characterised by more than a thousand variables. The objective of the studies was to combine the chemometric tools easily dealing with multidimensionality with an LR approach. The final variables used for LR models' construction were derived from the discrete wavelet transform (DWT) as a data dimensionality reduction technique supported by methods for variance analysis and corresponded with chemical information, i.e. typical absorption bands for polypropylene and peaks associated with pigments present in the car paints. Univariate and multivariate LR models were proposed, aiming at obtaining more information about the chemical structure of the samples. Their performance was controlled by estimating the levels of false positive and false negative answers and using the empirical cross entropy approach. The results for most of the LR models were satisfactory and enabled solving the stated comparison problems. The results prove that the variables generated from DWT preserve signal characteristic, being a sparse representation of the original signal by keeping its shape and relevant chemical information. pl
dc.subject.en Raman spectroscopy of blue car paints pl
dc.subject.en data dimensionality reduction pl
dc.subject.en FTIR spectrometry of polymers pl
dc.subject.en wavelet transform pl
dc.subject.en comparison problem pl
dc.subject.en likelihood ratio pl
dc.description.volume 407 pl
dc.description.number 12 pl
dc.identifier.doi 10.1007/s00216-015-8558-9 pl
dc.identifier.eissn 1618-2650 pl
dc.title.journal Analytical and Bioanalytical Chemistry pl
dc.language.container eng pl
dc.date.accession 2015-11-21 pl
dc.affiliation Wydział Chemii : Zakład Chemii Analitycznej pl
dc.subtype Article pl
dc.rights.original bez licencji pl
dc.pbn.affiliation USOS61911:UJ.WCh; pl
.pointsMNiSW [2015 A]: 35

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