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Variable Selection Applied to the Development of a Robust Method for the Quantification of Coffee Blends Using Mid Infrared Spectroscopy

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Abstract

This paper combined attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR), multivariate calibration with partial least squares (PLS), and different variable selection methods for the development of models to determine Robusta-Arabica coffee blends in the analytical range from 0.0 to 33.0% w/w. Ground samples of different origins were roasted at three different levels: light, medium, and dark. Specific models were built for each roasting level, and a robust model was also obtained including all the samples. Mid infrared spectra were recorded in the wavenumber range between 4000 and 800 cm−1 for the 120 samples used in the models. Four variable selection methods were tested: genetic algorithm (GA), ordered predictors selection (OPS), successive projections algorithm (SPA), and interval PLS (iPLS). The best results were obtained using GA and OPS, decreasing root mean square errors of prediction (RMSEP) in 44–68% as compared to full spectra models. The best robust model was obtained with OPS, providing RMSEP of 1.8% w/w. The number of selected variable in the optimized models varied from 6.5 to 17.0% of the total number of original variables. This demonstrated the importance of selecting a limited number of wavenumbers richer in information specifically related to the analytes. All the methods were validated by estimating appropriate figures of merit and considered accurate, linear, sensitive, and unbiased.

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Acknowledgements

The authors are grateful to CAPES and FAPEMIG for funding this research and to Laboratório de Biocombustíveis (UFMG, Belo Horizonte, Brazil) for allowing the use of the MIR spectrometer.

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Authors and Affiliations

  1. Departamento de Química, ICEx, Universidade Federal de Minas Gerais, Belo Horizonte, MG, 31270-901, Brazil

    Camila Assis & Marcelo M. Sena

  2. Departamento de Engenharia Mecânica, Escola de Engenharia, Universidade Federal de Minas Gerais, Belo Horizonte, MG, 31270-901, Brazil

    Leandro S. Oliveira

  3. Instituto Nacional de Ciência e Tecnologia em Bioanalítica, Campinas, SP, 13083-970, Brazil

    Marcelo M. Sena

Authors
  1. Camila Assis
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  2. Leandro S. Oliveira
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Correspondence to Marcelo M. Sena.

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This article does not contain any studies with human participants or animals performed by any of the authors.

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Camila Assis declares that she has no conflict of interest. Leandro Soares Oliveira declares that he has no conflict of interest. Marcelo Martins Sena declares that he has no conflict of interest.

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Assis, C., Oliveira, L.S. & Sena, M.M. Variable Selection Applied to the Development of a Robust Method for the Quantification of Coffee Blends Using Mid Infrared Spectroscopy. Food Anal. Methods 11, 578–588 (2018). https://doi.org/10.1007/s12161-017-1027-7

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  • DOI: https://doi.org/10.1007/s12161-017-1027-7

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