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POŘÍZKA, P. KLUS, J. PROCHAZKA, D. KÉPEŠ, E. HRDLIČKA, A. NOVOTNÝ, J. NOVOTNÝ, K. KAISER, J.
Original Title
Laser-Induced Breakdown Spectroscopy coupled with chemometrics for the analysis of steel: The issue of spectral outliers filtering
Type
journal article in Web of Science
Language
English
Original Abstract
In this manuscript we highlight the necessity of outlier filtering prior the multivariate classification in Laser-Induced Breakdown Spectroscopy (LIBS) analyses. For the purpose of classification we chose to analyse BAM steel standards that possess similar composition of major and trace elements. To assess the improvement in figures of merit we compared the performance of three outlier filtering approaches (based on Principal Component Analysis, linear correlation and total spectral intensity) already separately discussed in the LIBS literature. The truncated data set was classified using Soft Independent Modelling of Class Analogies (SIMCA). Yielded results showed significant improvement in the performance of multivariate classification coupled to filtered data. The best performance was observed for the total spectral intensity filtering approach gaining the analytical figures of merit (overall accuracy, sensitivity, and specificity) over 98%. It is noteworthy that the results showed relatively low sensitivity and high specificity of the SIMCA algorithm regardless of the presence of outliers in the data sets. Moreover, it was shown that the variance in the data topology of training and testing data sets has a great impact on the consequent data classification.
Keywords
Laser-Induced Breakdown Spectroscopy, LIBS; Outlier filtering; Principal Component Analysis, PCA; Linear correlation; Total spectral intensity; Soft Independent Modelling of Class Analogies, SIMCA
Authors
POŘÍZKA, P.; KLUS, J.; PROCHAZKA, D.; KÉPEŠ, E.; HRDLIČKA, A.; NOVOTNÝ, J.; NOVOTNÝ, K.; KAISER, J.
Released
1. 9. 2016
Publisher
Elsevier
ISBN
0584-8547
Periodical
Spectrochimica Acta Part B
Year of study
123
Number
1
State
United Kingdom of Great Britain and Northern Ireland
Pages from
114
Pages to
120
Pages count
7
URL
http://www.sciencedirect.com/science/article/pii/S0584854716301367
BibTex
@article{BUT127462, author="Pavel {Pořízka} and Jakub {Klus} and David {Prochazka} and Erik {Képeš} and Aleš {Hrdlička} and Jan {Novotný} and Karel {Novotný} and Jozef {Kaiser}", title="Laser-Induced Breakdown Spectroscopy coupled with chemometrics for the analysis of steel: The issue of spectral outliers filtering", journal="Spectrochimica Acta Part B", year="2016", volume="123", number="1", pages="114--120", doi="10.1016/j.sab.2016.08.008", issn="0584-8547", url="http://www.sciencedirect.com/science/article/pii/S0584854716301367" }