Hybrid approach combining chemometrics and likelihood ratio framework for reporting the evidential value of spectra. Analytica Chimica Acta, 931, pp. 34-46. (doi:10.1016Acta, 931, pp. 34-46. (doi:10. /j.aca.2016 This is the author's final accepted version.There may be differences between this version and the published version. You are advised to consult the publisher's version if you wish to cite from it.http://eprints.gla.ac.uk/119762/ Chemistry, 3 Ingardena, Poland, 9 Westerplatte, Poland, University of Silesia in Katowice, Institute of Chemistry, Chemometric Research Group, 9 Szkolna, Poland, University of Glasgow, School of Mathematics and Statistics, 15 University Gardens, Glasgow G12 8QW, United Kingdom, Abstract Many chemometric tools are invaluable and have proven effective in data mining and substantial dimensionality reduction of highly multivariate data. This becomes vital for interpreting various physicochemical data due to rapid development of advanced analytical techniques, delivering much information in a single measurement run. This concerns especially spectra, which are frequently used as the subject of comparative analysis in e.g. forensic sciences. In the presented study the microtraces collected from the scenarios of hit-and-run accidents were analysed. Plastic containers and automotive plastics (e.g. bumpers, headlamp lenses) were subjected to Fourier transform infrared spectrometry and car paints were analysed using Raman spectroscopy. In the forensic context analytical results must be interpreted and reported according to the standards of the interpretation schemes acknowledged in forensic sciences using the likelihood ratio approach. However, for proper construction of LR models for highly multivari- * Corresponding authorEmail addresses: rzepecka@chemia.uj.edu.pl (Agnieszka Martyna), gzadora@ies.krakow.pl (Grzegorz Zadora), tereza.neocleous@glasgow.ac.uk (Tereza Neocleous), amichalska@ies.krakow.pl (Aleksandra Michalska), nema.dean@glasgow.ac.uk (Nema Dean)
Preprint submitted to Analytica Chimica ActaMarch 25, 2016 ate data, such as spectra, chemometric tools must be employed for substantial data compression. Conversion from classical feature representation to distance representation was proposed for revealing hidden data peculiarities and linear discriminant analysis was further applied for minimising the within-samples variability while maximising the between-samples variability. Both techniques enabled substantial reduction of data dimensionality. Univariate and multivariate likelihood ratio models were proposed for such data. It was shown that the combination of chemometric tools and the likelihood ratio approach is capable of solving the comparison problem of highly multivariate and correlated data after proper extraction of the most relevant features and variance information hidden in the data structure.