Publication detail

Laser-Induced Breakdown Spectroscopy coupled with chemometrics for the analysis of steel: The issue of spectral outliers filtering

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"
}