Modeling of laser-induced breakdown spectroscopic data analysis by an automatic classifier

Laser-induced breakdown spectroscopy (LIBS) is a multi-elemental and real-time analytical technique with simultaneous detection of all the elements in any type of sample matrix including solid, liquid, gas, and aerosol. LIBS produces vast amount of data which contains information on elemental composition of the material among others. Classification and discrimination of spectra produced during the LIBS process are crucial to analyze the elements for both qualitative and quantitative analysis. This work reports the design and modeling of optimal classifier for LIBS data classification and discrimination using the apparatus of statistical theory of detection. We analyzed the noise sources associated during the LIBS process and created a linear model of an echelle spectrograph system. We validated our model based on assumptions through statistical analysis of “dark signal” and laser-induced breakdown spectra from the database of National Institute of Science and Technology. The results obtained from our model suggested that the quadratic classifier provides optimal performance if the spectroscopy signal and noise can be considered Gaussian.

[1]  R L Somorjai,et al.  Near‐optimal region selection for feature space reduction: novel preprocessing methods for classifying MR spectra , 1998, NMR in biomedicine.

[2]  Sabrina Hirsch,et al.  Digital Signal Processing A Computer Based Approach , 2016 .

[3]  F. J. Holler,et al.  Principles of Instrumental Analysis , 1973 .

[4]  P. Young,et al.  Time series analysis, forecasting and control , 1972, IEEE Transactions on Automatic Control.

[5]  S. Buckley,et al.  Laser-Induced Breakdown Spectroscopy Detection and Classification of Biological Aerosols , 2003, Applied spectroscopy.

[6]  Erinija Pranckeviciene,et al.  Evidence Accumulation to Identify Discriminatory Signatures in Biomedical Spectra , 2005, AIME.

[7]  Sylvain Arlot,et al.  A survey of cross-validation procedures for model selection , 2009, 0907.4728.

[8]  Surya P. Tewari,et al.  Discrimination methodologies using femtosecond LIBS and correlation techniques , 2013, Defense, Security, and Sensing.

[9]  Gabriele Schackert,et al.  Classification of human gliomas by infrared imaging spectroscopy and chemometric image processing , 2005 .

[10]  A. Ali,et al.  Quantitative Classification of Quartz by Laser Induced Breakdown Spectroscopy in Conjunction with Discriminant Function Analysis , 2016 .

[11]  Ron Kohavi,et al.  Feature Selection for Knowledge Discovery and Data Mining , 1998 .

[12]  F. Haight Handbook of the Poisson Distribution , 1967 .

[13]  Radim Burget,et al.  Multivariate classification of echellograms: a new perspective in Laser-Induced Breakdown Spectroscopy analysis , 2017, Scientific Reports.

[14]  Nello Cristianini,et al.  An Introduction to Support Vector Machines and Other Kernel-based Learning Methods , 2000 .

[15]  E. Loewen DIFFRACTION GRATING HANDBOOK , 1970 .

[16]  L. Mandel Fluctuations of Photon Beams: The Distribution of the Photo-Electrons , 1959 .

[17]  I. Jolliffe Principal Component Analysis , 2002 .

[18]  Y. B. Wah,et al.  Power comparisons of Shapiro-Wilk , Kolmogorov-Smirnov , Lilliefors and Anderson-Darling tests , 2011 .

[19]  M. Bottema Echelle Efficiency And Blaze Characteristics , 1981, Optics & Photonics.

[20]  Jean Jacod Two dependent Poisson processes whose sum is still a Poisson process , 1975 .

[21]  S. Clegg,et al.  Calibrating the ChemCam laser-induced breakdown spectroscopy instrument for carbonate minerals on Mars , 2010 .

[22]  F. Massey The Kolmogorov-Smirnov Test for Goodness of Fit , 1951 .

[23]  Barry K. Lavine,et al.  Raman Spectroscopy and Genetic Algorithms for the Classification of Wood Types , 2001 .

[24]  Peichao Zheng,et al.  Classification of Chinese Herbal Medicine by Laser-Induced Breakdown Spectroscopy with Principal Component Analysis and Artificial Neural Network , 2018 .

[25]  David R. Cox,et al.  The Oxford Dictionary of Statistical Terms , 2006 .

[26]  J. K. Ord,et al.  Handbook of the Poisson Distribution , 1967 .

[27]  Aleksandar Lazarevic,et al.  Performance of multilayer perceptrons for classification of LIBS protein spectra , 2010, 10th Symposium on Neural Network Applications in Electrical Engineering.

[28]  Gwilym M. Jenkins,et al.  Time series analysis, forecasting and control , 1971 .

[29]  Claus Weihs,et al.  Data Science: the impact of statistics , 2018, International Journal of Data Science and Analytics.

[30]  Frank C De Lucia,et al.  Laser-induced breakdown spectroscopy for the classification of unknown powders. , 2008, Applied optics.

[31]  Matthias Book,et al.  Automatic water mixing event identification in the Koljö fjord observatory data , 2018, International Journal of Data Science and Analytics.

[32]  H. Lilliefors On the Kolmogorov-Smirnov Test for Normality with Mean and Variance Unknown , 1967 .

[33]  Aleksandar Lazarevic,et al.  Classification of LIBS Protein Spectra Using Multilayer Perceptrons , 2010, Trans. Mass Data Anal. Images Signals.

[34]  Aleksandar Lazarevic,et al.  Classification of LIBS protein spectra using support vector machines and adaptive local hyperplanes , 2010, The 2010 International Joint Conference on Neural Networks (IJCNN).

[35]  Tianlong Zhang,et al.  Classification of steel samples by laser-induced breakdown spectroscopy and random forest , 2016 .

[36]  Steven M. Lalonde,et al.  A First Course in Multivariate Statistics , 1997, Technometrics.

[37]  W. James MacLean,et al.  CCD noise removal in digital images , 2006, IEEE Transactions on Image Processing.

[38]  Israel Schechter,et al.  Laser-induced breakdown spectroscopy (LIBS) : fundamentals and applications , 2006 .

[39]  E. Loewen,et al.  Diffraction Gratings and Applications , 2018 .

[40]  David Middleton,et al.  Non-Gaussian Statistical Communication Theory: Middleton/Non-Gaussian Statistical Comm Theory , 2012 .

[41]  Harry L. Van Trees,et al.  Detection, Estimation, and Modulation Theory, Part I , 1968 .

[42]  Hagit Messer,et al.  Optimal detection of non-Gaussian random signals in Gaussian noise , 1991, [Proceedings] ICASSP 91: 1991 International Conference on Acoustics, Speech, and Signal Processing.

[43]  Anna Gerber Non Gaussian Statistical Communication Theory , 2016 .

[44]  Aleksandar Lazarevic,et al.  Automatic Classification of Laser-Induced Breakdown Spectroscopy (LIBS) Data of Protein Biomarker Solutions , 2014, Applied spectroscopy.

[45]  Saravanan Dharmaraj,et al.  The classification of Phyllanthus niruri Linn. according to location by infrared spectroscopy , 2006 .

[46]  Stephen A. Dyer,et al.  Digital signal processing , 2018, 8th International Multitopic Conference, 2004. Proceedings of INMIC 2004..

[47]  Hazen Probability An Introduction with , 2017 .

[48]  Albert H. Nuttall,et al.  Optimum Detection of Random Signal in Non-Gaussian Noise for Low Input Signal-to-Noise Ratio , 2004 .

[49]  Hao Min,et al.  Modeling and estimation of FPN components in CMOS image sensors , 1998, Electronic Imaging.