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Spectral Analysis in the NIR Spectroscopy

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Near-Infrared Spectroscopy

Abstract

This chapter is concerned with the introduction to spectral analysis in the NIR spectroscopy. It consists of two major parts, conventional spectral analysis and spectra pretreatments. In the former, various conventional spectral analysis methods such as group frequency analysis, derivative spectra, difference spectra, spectral analysis based on perturbation, comparison of a NIR spectrum with the corresponding IR spectrum, and isotope exchange experiments are explained. In the latter part smoothing, derivative methods, multiplicative scatter correction (MSC), standard normal variate (SNV), centering methods, and normalization are described.

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References

  1. H. W. Siesler, Y. Ozaki, S. Kawata, H. M. Heise, Eds., Near-Infrared Spectroscopy, Principles, Instruments, Applications (Wiley-VCH, 2002)

    Google Scholar 

  2. Y. Ozaki, W. F. McClure, A. A. Christy, eds., Near-Infrared Spectroscopy in Food Science and Technology (Wiley-Interscience, 2007)

    Google Scholar 

  3. H. Martens, M. Martens, Multivariate Analysis of Quality; An Introduction (John Wiley and Sons, 2001)

    Google Scholar 

  4. D. A. Burns, E. W. Ciurczak eds., Handbook of Near-Infrared Analysis, 3rd edn. (Practical Spectroscopy) (CRC Press, 2007)

    Google Scholar 

  5. Y. Ozaki, C. W. Huck, K. B. Beć, Near-IR spectroscopy and its applications, in Molecular and Laser Spectroscopy: Advances and Applications, edited by V. P. Gupta (Elsevier, 2017), p. 11

    Google Scholar 

  6. J. Workman, Jr., L. Weyer, Practical Guide and Spectral Atlas for Interpretive Near-Infrared Spectroscopy, 2nd edn. (CRC Press, 2012)

    Google Scholar 

  7. M.A. Czarnecki, Y. Morisawa, Y. Futami, Y. Ozaki, Advances in molecular structure and interaction studies using near-infrared spectroscopy. Chem. Rev. 115, 9707–9744 (2015)

    Article  CAS  Google Scholar 

  8. K.B. Beć, J. Grabska, C. W. Huck, Y. Ozaki, Quantum mechanical simulation of near-infrared spectra: Applications in physical and analytical chemistry, in Molecular Spectroscopy; A Quantum Chemistry Approach, edited by Y. Ozaki, M. J. Wojcik, J. Popp, Wiley-VCH, vol. 1, pp. 353–388 (2019)

    Google Scholar 

  9. P.J. Gemperline, J.R. Long, V.G. Gregoriou, Nonlinear multivariate calibration using principal components regression and artificial neural networks. Anal. Chem. 63, 2313–2323 (1991)

    Article  CAS  Google Scholar 

  10. Y. Katsumoto, D. Adachi, H. Sato, Y. Ozaki, Useless of a curve fitting method in the analysis of overlapping overtones and combinations of CH stretching modes. J. NIR Spectrosc. 10, 85–91 (2002)

    Article  CAS  Google Scholar 

  11. H. Maeda, Y. Ozaki, M. Tanaka, N. Hayashi, T. Kojima, Near infrared spectroscopy and chemometrics studies of temperature-dependent spectral variations of water: relationship between spectral changes and hydrogen bonds. J. NIR Spectrosc. 3, 191–201 (1995)

    Google Scholar 

  12. J. Grabska, K.B. Beć, M. Ishigaki, C.W. Huck, Y. Ozaki, NIR spectra simulations by anharmonic DFT-saturated and unsaturated long-chain fatty acids. J. Phys. Chem. B 122, 6931–6944 (2018)

    Article  CAS  Google Scholar 

  13. M.A. Czarnecki, Y. Liu, Y. Ozaki, M. Suzuki, M. Iwahashi, Potential of Fourier transform near-infrared spectroscopy in studies of the dissociation of Fatty acids in the liquid phase. Appl. Spectrosc. 47, 2162–2168 (1993)

    Article  CAS  Google Scholar 

  14. Y. Hu, J. Zhang, H. Sato, Y. Futami, I. Noda, Y. Ozaki, C-H…O=C hydrogen bonding and isothermal crystallization kinetics of poly(3-hydroxybutyrate) investigated by near-infrared spectroscopy. Macromol. 39, 3841–3847 (2006)

    Article  CAS  Google Scholar 

  15. L. Bokobza: Origin of near-infrared absorption bands, in Ref. [1], p. 11–42

    Google Scholar 

  16. Y. Sugawara, A.Y. Hirakawa, M. Tsuboi, In-plane force constants of the peptide group: Least-squares adjustment starting from ab initio values of N-methylacetamide. J. Mol. Spectrosc. 108, 206–214 (1984)

    Article  CAS  Google Scholar 

  17. P. Geladi, D. MacDougall, H. Martens, Linearization and scatter-correction for near-infrared reflectance spectra of meat. Appl. Spectrosc. 39, 491–500 (1985)

    Article  Google Scholar 

  18. A. Savitzky, M.J.E. Golay, Smoothing and differentiation of data by simplified least squares procedures. Anal. Chem. 36, 1627–1639 (1964)

    Article  CAS  Google Scholar 

  19. F.T. Chau, T.M. Shih, J.B. Gao, C.K. Chan, Application of the fast wavelet transform method to compress ultraviolet-visible spectra. Appl. Spectrosc. 50, 339–348 (1996)

    Article  CAS  Google Scholar 

  20. C.L. Stok, D.L. Veltkamp, B.R. Kowalski, Detecting and identifying spectral anomalies using wavelet processing. Appl. Spectrosc. 52, 1348–1352 (1998)

    Article  Google Scholar 

  21. M. Shimoyama, T. Ninomiya, K. Sano, Y. Ozaki, H. Higashiyama, M. Watari, M. Tomo, Near infrared spectroscopy and chemometrics analysis of linear low-density polyethylene. J. NIR Spectrosc. 6, 317–324 (1998)

    Article  CAS  Google Scholar 

  22. R. Barnes, M. Dhanoa, S.J. Lester, Standard normal variate transformation and de-trending of near-infrared diffuse reflectance spectra. Appl. Spectrosc. 43, 772–777 (1989)

    Article  CAS  Google Scholar 

  23. Y. Ozaki, Y. Liu, I. Noda, Two-dimensional near-infrared correlation spectroscopy study of premelting behavior of nylon 12. Macromol. 30, 2391–2399 (1997)

    Article  CAS  Google Scholar 

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Authors and Affiliations

  1. School of Science and Technology, Kwansei Gakuin University, Sanda, Japan

    Yukihiro Ozaki

  2. Toyota Physical and Chemical Research Institute, Nagakute, Japan

    Yukihiro Ozaki

  3. Faculty of Engineering, Osaka Electro-Communication University, Neyagawa, Japan

    Shigeaki Morita

  4. School of Science and Engineering, Kindai University, Higashi-Osaka, Japan

    Yusuke Morisawa

Authors
  1. Yukihiro Ozaki
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  2. Shigeaki Morita
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  3. Yusuke Morisawa
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Corresponding author

Correspondence to Yukihiro Ozaki .

Editor information

Editors and Affiliations

  1. School of Science and Technology, Kwansei Gakuin University, Sanda, Japan

    Yukihiro Ozaki

  2. Institut für Analytische Chemie und Radiochemie, University of Innsbruck, Innsbruck, Tirol, Austria

    Christian Huck

  3. Nagoya University, Nagoya, Japan

    Satoru Tsuchikawa

  4. University of Copenhagen, Copenhagen, Denmark

    Søren Balling Engelsen

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Ozaki, Y., Morita, S., Morisawa, Y. (2021). Spectral Analysis in the NIR Spectroscopy. In: Ozaki, Y., Huck, C., Tsuchikawa, S., Engelsen, S.B. (eds) Near-Infrared Spectroscopy. Springer, Singapore. https://doi.org/10.1007/978-981-15-8648-4_4

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