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A simple method for forward variable selection and calibration: evaluation for compact and low-cost laser-induced breakdown spectroscopy system

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Abstract

This work presents a new method for forward variable selection and calibration and its evaluation for manganese determination in steel by laser-induced breakdown spectroscopy (LIBS). A compact and low-cost LIBS instrument was used, based on a microchip laser and a grating mini-spectrometer containing a non-intensified, non-gated, and non-cooled linear sensor array. Sixty steel samples were analyzed, with known manganese concentrations from 0.106 to 1.696 wt%. The spectra (1757 variables between 200 and 850 nm) were acquired under the continuous application of laser pulses at 100 Hz and using 80, 400, and 1000 ms integration times. The new method generated a mathematic combination of the selected variables and the results were calibrated against the manganese content by linear or quadratic regression. The best results were obtained using the spectra from all integration times together, with 31 selected variables and root mean square errors of cross-validation and prediction of 0.015 and 0.033, respectively. Compared to Jack-knife partial least squares regression, the new method presented lower prediction errors and numbers of selected variables, with the advantages of no data pretreatment and a simpler mathematic calculation.

New method for forward variable selection and calibration applied to manganese determination in steel by laser induced breakdown spectroscopy

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Acknowledgements

This work was supported by the National Council of Technological and Scientific Development (CNPq) [grant numbers 573894/2008-6 and 307771/2015-6], the São Paulo Research Foundation (FAPESP) [grant number 2008/57808-1], and the Research Support Foundation of Rio de Janeiro State (FAPERJ) [grant number E-26/190.233/2012].

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Authors and Affiliations

  1. Chemical Metrology Division, National Institute of Metrology, Quality and Technology (INMETRO), Av. Nossa Senhora das Graças, 50, Xerém, 25250-020, Duque de Caxias, Rio de Janeiro, Brazil

    Fabiano Barbieri Gonzaga

  2. Companhia Siderúrgica Nacional (CSN), Rodovia BR393, km 5001, Vila Santa Cecília, 27260-390, Volta Redonda, Rio de Janeiro, Brazil

    Lescy Romulo Braga Jr., Alexandre Pimentel Sampaio, Thiago de Souza Martins, Charles Giovani de Oliveira & Raquel Moraes dos Santos Pacheco

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  1. Fabiano Barbieri Gonzaga
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  2. Lescy Romulo Braga Jr.
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  3. Alexandre Pimentel Sampaio
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  4. Thiago de Souza Martins
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  5. Charles Giovani de Oliveira
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  6. Raquel Moraes dos Santos Pacheco
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Correspondence to Fabiano Barbieri Gonzaga.

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Gonzaga, F.B., Braga, L.R., Sampaio, A.P. et al. A simple method for forward variable selection and calibration: evaluation for compact and low-cost laser-induced breakdown spectroscopy system. Anal Bioanal Chem 409, 3017–3024 (2017). https://doi.org/10.1007/s00216-017-0247-4

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  • DOI: https://doi.org/10.1007/s00216-017-0247-4

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