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Chemometric Studies in Near-Infrared Spectroscopy

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Sense the Real Change: Proceedings of the 20th International Conference on Near Infrared Spectroscopy (ICNIR 2021)

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Abstract

Near-infrared (NIR) spectroscopy has been a powerful technique for both qualitative and quantitative analysis. Due to the highly overlapping of the spectral bands, however, it is difficult to extract structural and quantitative information from the spectral data. Therefore, chemometric methods have been widely applied to enhance the spectral resolution or extract the spectral information, including modeling techniques, spectral preprocessing, variable selection, outlier detection, modeling transfer, etc. These methods provided colorful approaches for improving the models in both quantitative and discrimination analysis, greatly enhanced the applicability of NIR spectroscopy. On the other hand, temperature-dependent near-infrared spectroscopy was developed for analyzing liquid mixtures or aqueous systems. Chemometric methods were also established to build the quantitative models and extract the temperature-induced spectral variations. The former provided powerful tools for predicting the temperature or the concentration of the components, and the latter provided efficient approaches for understanding the structures and the interactions in chemical and biological samples or processes.

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References

  1. Moros, J., Garrigues, S., de la Guardia, M.: Vibrational spectroscopy provides a green tool for multi-component analysis. Trends Anal. Chem. 29, 578–591 (2010)

    Article  CAS  Google Scholar 

  2. Blanco, M., Villarroya, I.: NIR spectroscopy: a rapid-response analytical tool. Trends Anal. Chem. 21, 240–250 (2002)

    Article  CAS  Google Scholar 

  3. Pasquini, C.: Near infrared spectroscopy: a mature analytical technique with new perspectives - a review. Anal. Chim. Acta 1026, 8–36 (2018)

    Article  CAS  PubMed  Google Scholar 

  4. Wang, F., Chen, D., Shao, X.G.: Study on model of near-infrared spectroscopy and chemical components of cigarettes. Tob. Sci. Technol. 5, 23–26 (2002)

    Google Scholar 

  5. Shao, X.G., Bian, X.H., Liu, J.J., Zhang, M., Cai, W.S.: Multivariate calibration methods in near infrared spectroscopic analysis. Anal. Methods 2, 1662–1666 (2010)

    Article  CAS  Google Scholar 

  6. Zhang, J., Cai, W.S., Shao, X.G.: New algorithms for calibration transfer in near infrared spectroscopy. Prog. Chem. 29, 902–910 (2017)

    Google Scholar 

  7. Shao, X.G., Cai, W.S.: Wavelet analysis in analytical chemistry. Rev. Anal. Chem. 17, 235–285 (1998)

    Article  CAS  Google Scholar 

  8. Shao, X.G., Leung, A.K.M., Chau, F.T.: Wavelet: a new trend in chemistry. Acc. Chem. Res. 36, 276–283 (2003)

    Article  CAS  PubMed  Google Scholar 

  9. Ma, C.X., Shao, X.G.: Continuous wavelet transform applied to removing the fluctuating background in near-infrared spectra. J. Chem. Inf. Comput. Sci. 44, 907–911 (2004)

    Article  CAS  PubMed  Google Scholar 

  10. Cai, W.S., Li, Y.K., Shao, X.G.: A variable selection method based on uninformative variable elimination for multivariate calibration of near-infrared spectra. Chemom. Intell. Lab. Syst. 90, 188–194 (2008)

    Article  CAS  Google Scholar 

  11. Xu, H., Liu, Z.C., Cai, W.S., Shao, X.G.: A wavelength selection method based on randomization test for near-infrared spectral analysis. Chemom. Intell. Lab. Syst. 97, 189–193 (2009)

    Article  CAS  Google Scholar 

  12. Zhang, J., Cui, X., Cai, W., Shao, X.: A variable importance criterion for variable selection in near-infrared spectral analysis. Sci. China Chem. 62(2), 271–279 (2018). https://doi.org/10.1007/s11426-018-9368-9

    Article  CAS  Google Scholar 

  13. Shao, X.G., Kang, J., Cai, W.S.: Quantitative determination by temperature dependent near-infrared spectra. Talanta 82, 1017–1021 (2010)

    Article  CAS  PubMed  Google Scholar 

  14. Kang, J., Cai, W.S., Shao, X.G.: Quantitative determination by temperature dependent near-infrared spectra: a further study. Talanta 85, 420–424 (2011)

    Article  CAS  PubMed  Google Scholar 

  15. Cui, X., Sun, Y., Cai, W., Shao, X.: Chemometric methods for extracting information from temperature-dependent near-infrared spectra. Sci. China Chem. 62(5), 583–591 (2019). https://doi.org/10.1007/s11426-018-9398-2

    Article  CAS  Google Scholar 

  16. Sun, Y., Cai, W.S., Shao, X.G.: Chemometrics: an excavator in temperature-dependent near-infrared spectroscopy. Molecules 27, 452 (2022)

    Article  CAS  PubMed  PubMed Central  Google Scholar 

  17. Shao, X.G., Bian, X.H., Cai, W.S.: An improved boosting partial least squares method for near-infrared spectroscopic quantitative analysis. Anal. Chim. Acta 666, 32–37 (2010)

    Article  CAS  PubMed  Google Scholar 

  18. Jing, M., Cai, W.S., Shao, X.G.: Multiblock partial least squares regression based on wavelet transform for quantitative analysis of near infrared spectra. Chemom. Intell. Lab. Syst. 100, 22–27 (2010)

    Article  CAS  Google Scholar 

  19. Liu, Z.C., Cai, W.S., Shao, X.G.: A weighted multiscale regression for multivariate calibration of near infrared spectra. Analyst 134, 261–266 (2009)

    Article  CAS  PubMed  Google Scholar 

  20. Xu, H., Cai, W.S., Shao, X.G.: Weighted partial least squares regression by variable grouping strategy for multivariate calibration of near infrared spectra. Anal. Methods 2, 289–294 (2010)

    Article  CAS  Google Scholar 

  21. Shi, X., Cai, W.S., Shao, X.G.: Local regression method in wavelet domain and its application in near-infrared quantitative analysis, Chinese. J. Anal. Chem. 36, 1093–1096 (2008)

    CAS  Google Scholar 

  22. Li, Y.K., Shao, X.G., Cai, W.S.: A consensus least squares support vector regression (LS-SVR) for analysis of near-infrared spectra of plant samples. Talanta 72, 217–222 (2007)

    Article  CAS  PubMed  Google Scholar 

  23. Helland, I.S., Naes, T., Isaksson, T.: Related versions of the multiplicative scatter correction method for preprocessing spectroscopic data. Chemom. Intell. Lab. Syst. 29, 233–241 (1995)

    Article  CAS  Google Scholar 

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

    Article  CAS  Google Scholar 

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

    Article  CAS  Google Scholar 

  26. Sjoblom, J., Svensson, O., Josefson, M., Kullberg, H., Wold, S.: An evaluation of orthogonal signal correction applied to calibration transfer of near infrared spectra. Chemom. Intell. Lab. Syst. 44, 229–244 (1998)

    Article  CAS  Google Scholar 

  27. Chen, D., Shao, X.G., Hu, B., Su, Q.D.: A background and noise elimination method for quantitative calibration of near infrared spectra. Anal. Chim. Acta 511, 37–45 (2004)

    Article  CAS  Google Scholar 

  28. Shan, R.F., Mao, Z.Y., Yin, L.H., Cai, W.S., Shao, X.G.: Discrimination of Chinese patent medicines using near-infrared spectroscopy and principal component accumulation method. Anal. Methods 6, 4692–4697 (2014)

    Article  CAS  Google Scholar 

  29. Shao, X.G., Cui, X.Y., Wang, M., Cai, W.S.: High order derivative to investigate the complexity of the near infrared spectra of aqueous solutions. Spectrochim. Acta Part A 213, 83–89 (2019)

    Article  CAS  Google Scholar 

  30. Centner, V., Massart, D.L.: Elimination of uninformative variables for multivariate calibration. Anal. Chem. 68, 3851–3858 (1996)

    Article  CAS  PubMed  Google Scholar 

  31. Li, H.D., Liang, Y.Z., Xu, Q.S., Cao, D.S.: Key wavelengths screening using competitive adaptive reweighted sampling method for multivariate calibration. Anal. Chim. Acta 648, 77–84 (2009)

    Article  CAS  PubMed  Google Scholar 

  32. Lucasius, C.B., Kateman, G.: Genetic algorithms for large-scale optimization in chemometrics: an application. Trends Anal. Chem. 10, 254–261 (1991)

    Article  CAS  Google Scholar 

  33. Du, G.R., Cai, W.S., Shao, X.G.: A variable differential consensus method for improving the quantitative near-infrared spectroscopic analysis. Sci. China: Chem. 55, 1946–1952 (2012)

    Article  CAS  Google Scholar 

  34. Wang, C.C., Wang, S.Y., Cai, W.S., Shao, X.G.: Silver mirror for enhancing the detection ability of near-infrared diffuse reflectance spectroscopy. Talanta 162, 123–129 (2017)

    Article  CAS  PubMed  Google Scholar 

  35. Mao, Z.Y., Cai, W.S., Shao, X.G.: Selecting significant genes by randomization test for cancer classification using gene expression data. J. Biomed. Inf. 46, 594–601 (2013)

    Article  Google Scholar 

  36. Shao, X.G., Du, G.R., Jing, M., Cai, W.S.: Application of latent projective graph in variable selection for near infrared spectral analysis. Chemom. Intell. Lab. Syst. 114, 44–49 (2012)

    Article  CAS  Google Scholar 

  37. Shao, X.G., Zhang, M., Cai, W.S.: Multivariate calibration of near-infrared spectra by using influential variables. Anal. Methods 4, 467–473 (2012)

    Article  CAS  Google Scholar 

  38. Chen, D., Shao, X.G., Hu, B., Su, Q.D.: Simultaneous wavelength selection and outlier detection in multivariate regression of near-infrared spectra. Anal. Sci. 21, 161–166 (2005)

    Article  PubMed  Google Scholar 

  39. Chen, D., Cai, W.S., Shao, X.G.: An adaptive strategy for selecting representative calibration samples in the continuous wavelet domain for near-infrared spectral analysis. Anal. Bioanal. Chem. 387, 1041–1048 (2007)

    Article  CAS  PubMed  Google Scholar 

  40. Liu, Z.C., Cai, W.S., Shao, X.G.: Outlier detection in near-infrared spectroscopic analysis by using Monte Carlo cross-validation. Sci. China Ser. B Chem. 51, 751–759 (2008)

    Article  CAS  Google Scholar 

  41. Li, X.Y., Cai, W.S., Shao, X.G.: Correcting multivariate calibration model for near infrared spectral analysis without using standard samples. J. Near Infrared Spectrosc. 23, 285–291 (2015)

    Article  CAS  Google Scholar 

  42. Liu, Y., Cai, W.S., Shao, X.G.: Linear model correction: a method for transferring a near-infrared multivariate calibration model without standard samples. Spectrochim. Acta Part A 169, 197–201 (2016)

    Article  CAS  Google Scholar 

  43. Zhang, J., Cui, X.Y., Cai, W.S., Shao, X.G.: Modified linear model correction: a calibration transfer method without standard samples. NIR News 29, 24–27 (2018)

    Article  Google Scholar 

  44. Li, P., Du, G.R., Cai, W.S., Shao, X.G.: Rapid and nondestructive analysis of pharmaceutical products using near-infrared diffuse reflectance spectroscopy. J. Pharm. Biomed. Anal. 70, 288–294 (2012)

    Article  CAS  PubMed  Google Scholar 

  45. Xu, Z.H., Liu, Y., Li, X.Y., Cai, W.S., Shao, X.G.: Discriminant analysis of Chinese patent medicines based on near-infrared spectroscopy and principal component discriminant transformation. Spectrochim. Acta Part A 149, 985–990 (2015)

    Article  CAS  Google Scholar 

  46. Liu, J.J., Xu, H., Cai, W.S., Shao, X.G.: Discrimination of industrial products by on-line near infrared spectroscopy with an improved dendrogram. Chin. Chem. Lett. 22, 1241–1244 (2011)

    CAS  Google Scholar 

  47. Wang, Y., Ma, X., Wen, Y.D., Liu, J.J., Cai, W.S., Shao, X.G.: Discrimination of plant samples using near-infrared spectroscopy with a principal component accumulation method. Anal. Methods 4, 2893–2899 (2012)

    Article  CAS  Google Scholar 

  48. Fan, M., Liu, X., Yu, X., Cui, X., Cai, W., Shao, X.: Near-infrared spectroscopy and chemometric modelling for rapid diagnosis of kidney disease. Sci. China Chem. 60(2), 299–304 (2016). https://doi.org/10.1007/s11426-016-0092-6

    Article  CAS  Google Scholar 

  49. Cui, X.Y., Yu, X.M., Cai, W.S., Shao, X.G.: Water as a probe for serum-based diagnosis by temperature-dependent near-infrared spectroscopy. Talanta 204, 359–366 (2019)

    Article  CAS  PubMed  Google Scholar 

  50. Cui, X.Y., Zhang, J., Cai, W.S., Shao, X.G.: Chemometric algorithms for analyzing high dimensional temperature dependent near infrared spectra. Chemom. Intell. Lab. Syst. 170, 109–117 (2017)

    Article  CAS  Google Scholar 

  51. Cui, X.Y., Liu, X.W., Yu, X.M., Cai, W.S., Shao, X.G.: Water can be a probe for sensing glucose in aqueous solutions by temperature dependent near infrared spectra. Anal. Chim. Acta 957, 47–54 (2017)

    Article  CAS  PubMed  Google Scholar 

  52. Shan, R.F., Zhao, Y., Fan, M.L., Liu, X.W., Cai, W.S., Shao, X.G.: Multilevel analysis of temperature dependent near-infrared spectra. Talanta 131, 170–174 (2015)

    Article  CAS  PubMed  Google Scholar 

  53. Han, L., Cui, X.Y., Cai, W.S., Shao, X.G.: Three-level simultaneous component analysis for analyzing the near-infrared spectra of aqueous solutions under multiple perturbations. Talanta 217, 121036 (2020)

    Article  CAS  PubMed  Google Scholar 

  54. Shao, X.G., Cui, X.Y., Yu, X.M., Cai, W.S.: Mutual factor analysis for quantitative analysis by temperature dependent near infrared spectra. Talanta 183, 142–148 (2018)

    Article  CAS  PubMed  Google Scholar 

  55. Wang, M.Y., Cui, X.Y., Cai, W.S., Shao, X.G.: Temperature-dependent near-infrared spectroscopy for sensitive detection of glucose. Acta Chim. Sinica 78, 125–129 (2020)

    Article  CAS  Google Scholar 

  56. Cui, X.Y., Zhang, J., Cai, W.S., Shao, X.G.: Selecting temperature-dependent variables in near-infrared spectra for aquaphotomics. Chemom. Intell. Lab. Syst. 183, 23–28 (2018)

    Article  CAS  Google Scholar 

  57. Cui, X.Y., Cai, W.S., Shao, X.G.: Glucose induced variation of water structure from temperature dependent near infrared spectra. RSC Adv. 6, 105729–105736 (2016)

    Article  CAS  Google Scholar 

  58. Tan, J.H., et al.: Knowledge-based genetic algorithm for resolving the near-infrared spectrum and understanding the water structures in aqueous solution. Chemom. Intell. Lab. Syst. 206, 104150 (2020)

    Article  CAS  Google Scholar 

  59. Sun, Y., Cui, X.Y., Cai, W.S., Shao, X.G.: Understanding the complexity of the structures in alcohol solutions by temperature-dependent near-infrared spectroscopy. Spectrochim. Acta Part A 229, 117864 (2020)

    Article  CAS  Google Scholar 

  60. Zhu, X.W., Cui, X.Y., Cai, W.S., Shao, X.G.: Temperature dependent near infrared spectroscopy for understanding the hydrogen bonding of amines. Acta Chim. Sinica 76, 298–302 (2018)

    Article  CAS  Google Scholar 

  61. Shao, X.G., Cui, X.Y., Liu, Y., Xia, Z.Z., Cai, W.S.: Understanding the molecular interaction in solutions by chemometric resolution of near-infrared spectra. ChemistrySelect 2, 10027–10032 (2017)

    Article  CAS  Google Scholar 

  62. Zhao, H.T., Sun, Y., Guo, Y.C., Cai, W.S., Shao, X.G.: Near infrared spectroscopy for low-temperature water structure analysis. Chem. J. Chin. Univ. 41, 1968–1974 (2020)

    CAS  Google Scholar 

  63. Su, T., Sun, Y., Han, L., Cai, W.S., Shao, X.G.: Revealing the interactions of water with cryoprotectant and protein by near-infrared spectroscopy. Spectrochim. Acta Part A 266, 120417 (2022)

    Article  CAS  Google Scholar 

  64. Ma, L., Cui, X.Y., Cai, W.S., Shao, X.G.: Understanding the function of water during the gelation of globular proteins by temperature-dependent near infrared spectroscopy. Phys. Chem. Chem. Phys. 20, 20132–20140 (2018)

    Article  CAS  PubMed  Google Scholar 

  65. Sun, Y., Ma, L., Cai, W.S., Shao, X.G.: Interaction between tau and water during the induced aggregation revealed by near-infrared spectroscopy. Spectrochim. Acta Part A 230, 118046 (2020)

    Article  CAS  Google Scholar 

  66. Wang, S.Y., Wang, M., Han, L., Sun, Y., Cai, W.S., Shao, X.G.: Insight into the stability of protein in confined environment through analyzing the structure of water by temperature-dependent near-infrared spectroscopy. Spectrochim. Acta Part A 267, 120581 (2022)

    Article  CAS  Google Scholar 

  67. Wang, L., Zhu, X.W., Cai, W.S., Shao, X.G.: Understanding the role of water in the aggregation of poly(N, N-dimethylaminoethyl methacrylate) in aqueous solution using temperature-dependent near-infrared spectroscopy. Phys. Chem. Chem. Phys. 21, 5780–5789 (2019)

    Article  CAS  PubMed  Google Scholar 

  68. Ma, B., Wang, L., Han, L., Cai, W.S., Shao, X.G.: Understanding the effect of urea on the phase transition of poly(N-isopropylacrylamide) in aqueous solution by temperature-dependent near-infrared spectroscopy. Spectrochim. Acta Part A 253, 119573 (2021)

    Article  CAS  Google Scholar 

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Acknowledgments

This study was supported by the National Natural Science Foundation of China (No. 22174075), the Natural Science Foundation of Tianjin, China (No. 20JCYBJC01480), the Frontiers Science Center for New Organic Matter, Nankai University (No. 63181206), the Fundamental Research Funds for the Central Universities, Nankai University (No. 63211019) and the Haihe Laboratory of Sustainable Chemical Transformations.

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Authors and Affiliations

  1. Research Center for Analytical Sciences, Frontiers Science Center for New Organic Matter, College of Chemistry, Tianjin Key Laboratory of Biosensing and Molecular Recognition, State Key Laboratory of Medicinal Chemical Biology, Nankai University, Tianjin, 300071, China

    Hongle An, Li Han, Yan Sun, Wensheng Cai & Xueguang Shao

  2. Haihe Laboratory of Sustainable Chemical Transformations, Tianjin, 300192, China

    Hongle An, Li Han, Yan Sun, Wensheng Cai & Xueguang Shao

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  1. Hongle An
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  2. Li Han
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  3. Yan Sun
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  4. Wensheng Cai
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  5. Xueguang Shao
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Correspondence to Xueguang Shao .

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Editors and Affiliations

  1. Analytical Research Department, Sinopec Research Institute of Petroleum Processing, Beijing, China

    Xiaoli Chu

  2. College of Materials Science and Engineering, Beijing University of Chemical Technology, Beijing, China

    Longhai Guo

  3. College of Food Science and Nutritional Engineering, China Agricultural University, Beijing, China

    Yue Huang

  4. College of Materials Science and Engineering, Beijing University of Chemical Technology, Beijing, China

    Hongfu Yuan

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An, H., Han, L., Sun, Y., Cai, W., Shao, X. (2022). Chemometric Studies in Near-Infrared Spectroscopy. In: Chu, X., Guo, L., Huang, Y., Yuan, H. (eds) Sense the Real Change: Proceedings of the 20th International Conference on Near Infrared Spectroscopy. ICNIR 2021. Springer, Singapore. https://doi.org/10.1007/978-981-19-4884-8_4

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