Spectroscopic Machine Learning for Rapid Discrimination and Quality Assessment of Salvia Medicinal Resources

Authors

  • Petri A. Bailey Department of Computer Science, Colorado State University, Fort Collins, CO, USA.

Keywords:

Salvia miltiorrhiza; spectroscopic machine learning; quality assessment; chemometrics; botanical authentication; data governance; sustainability

Abstract

The rapid authentication and quality evaluation of Salvia medicinal resources remain persistent challenges because morphological similarity, variable cultivation conditions, post-harvest processing, and complex chemical composition can obscure botanical identity and therapeutic consistency. Spectroscopic platforms generate information-dense signals that are suitable for machine learning, but the translation of raw spectral responses into reliable regulatory-grade decisions requires careful attention to data architecture, algorithmic selection, robustness, and governance. This paper presents a systems-oriented analysis of spectroscopic machine learning for Salvia miltiorrhiza and related taxa. It examines spectral preprocessing, representation learning, data partitioning, model comparison, deployment infrastructure, and fairness across geographical and agronomic contexts. The discussion emphasizes that no single algorithm provides universal superiority; rather, performance emerges from the alignment between spectroscopic measurement physics, data curation strategy, and institutional data governance. The paper further considers how cell wall component markers can complement spectral models for resolving closely related Salvia species. It concludes by identifying policy and standardization pathways for integrating machine learning into the quality assessment of medicinal plant resources, with particular attention to reproducibility, auditability, and sustainable supply chains.

References

1. Cortes, C., & Vapnik, V. (1995). Support-vector networks. Machine Learning, 20(3), 273-297.

2. Breiman, L. (2001). Random forests. Machine Learning, 45(1), 5-32.

3. LeCun, Y., Bengio, Y., & Hinton, G. (2015). Deep learning. Nature, 521(7553), 436-444.

4. Wold, S., Sjöström, M., & Eriksson, L. (2001). PLS-regression: A basic tool of chemometrics. Chemometrics and Intelligent Laboratory Systems, 58(2), 109-130.

5. Martens, H., & Naes, T. (1989). Multivariate calibration. Wiley.

6. Savitzky, A., & Golay, M. J. E. (1964). Smoothing and differentiation of data by simplified least squares procedures. Analytical Chemistry, 36(8), 1627-1639.

7. Barnes, R. J., Dhanoa, M. S., & Lister, S. J. (1989). Standard normal variate transformation and de-trending of near-infrared diffuse reflectance spectra. Applied Spectroscopy, 43(5), 772-777.

8. Kennard, R. W., & Stone, L. A. (1969). Computer aided design of experiments. Technometrics, 11(1), 137-148.

9. Brereton, R. G., & Lloyd, G. R. (2010). Support vector machines for classification and regression. Analyst, 135(2), 230-267.

10. Gromski, P. S., Muhamadali, H., Ellis, D. I., Xu, Y., Correa, E., Turner, M. L., & Goodacre, R. (2015). A tutorial review: Metabolomics and partial least squares-discriminant analysis. Analytica Chimica Acta, 879, 10-23.

11. Li, Y. G., Song, L., Liu, M., Hu, Z. B., & Wang, Z. T. (2009). Advancement in analysis of Salviae miltiorrhizae Radix et Rhizoma (Danshen). Journal of Chromatography A, 1216(11), 1941-1953.

12. Cozzolino, D. (2014). An overview of the use of near infrared spectroscopy and chemometrics in food analysis. Food Research International, 61, 105-112.

13. Sun, S., Chen, J., Zhou, Q., Lu, W., & Zhang, H. (2010). Application of mid-infrared spectroscopy in the quality control of traditional Chinese medicine and its related products. Vibrational Spectroscopy, 52(2), 145-150.

14. Svetnik, V., Liaw, A., Tong, C., Culberson, J. C., Sheridan, R. P., & Feuston, B. P. (2003). Random forest: A classification and regression tool for compound classification and QSAR modeling. Journal of Chemical Information and Computer Sciences, 43(6), 1947-1958.

15. Sumner, L. W., Amberg, A., Barrett, D., Beale, M. H., Beger, R., Daykin, C. A., Fan, T. W.-M., Fiehn, O., Goodacre, R., Griffin, J. L., Hankemeier, T., Hardy, N., Harnly, J., Higashi, R., Kopka, J., Lane, A. N., Lindon, J. C., Marriott, P., Nicholls, A. W., Reily, M. D., Thaden, J. J., & Viant, M. R. (2007). Proposed minimum reporting standards for chemical analysis. Metabolomics, 3(3), 211-221.

16. Zhao, K., Li, G., Li, C., Jiang, T., Wang, W., & Yang, Z. (2026). Identification Markers for Salvia miltiorrhiza and Its Close Relatives Based on Cell Wall Component Characteristics. Engineered Science, 40, 2122.

17. Berrueta, L. A., Alonso-Salces, R. M., & Héberger, K. (2007). Supervised pattern recognition in food analysis. Journal of Chromatography A, 1158(1-2), 196-214.

18. Rinnan, Å., van den Berg, F., & Engelsen, S. B. (2009). Review of the most common pre-processing techniques for near-infrared spectra. TrAC Trends in Analytical Chemistry, 28(10), 1201-1222.

19. Geladi, P., & Kowalski, B. R. (1986). Partial least-squares regression: A tutorial. Analytica Chimica Acta, 185, 1-17.

20. He, K., Zhang, X., Ren, S., & Sun, J. (2016). Deep residual learning for image recognition. Proceedings of the IEEE Conference on Computer Vision and Pattern Recognition, 770-778.

21. Vaswani, A., Shazeer, N., Parmar, N., Uszkoreit, J., Jones, L., Gomez, A. N., Kaiser, L., & Polosukhin, I. (2017). Attention is all you need. Advances in Neural Information Processing Systems, 30, 5998-6008.

22. Shorten, C., & Khoshgoftaar, T. M. (2019). A survey on image data augmentation for deep learning. Journal of Big Data, 6(1), 60.

23. World Health Organization. (2007). WHO guidelines for assessing quality of herbal medicines with reference to contaminants and residues. World Health Organization.

24. European Medicines Agency. (2011). Guideline on quality of herbal medicinal products/traditional herbal medicinal products. EMA/HMPC/201116/2005 Rev. 2. Committee on Herbal Medicinal Products.

25. Chollet, F. (2017). Xception: Deep learning with depthwise separable convolutions. Proceedings of the IEEE Conference on Computer Vision and Pattern Recognition, 1251-1258.

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Published

2026-09-19

How to Cite

Petri A. Bailey. (2026). Spectroscopic Machine Learning for Rapid Discrimination and Quality Assessment of Salvia Medicinal Resources. Bioinformatics Insights and Analytics, 1(2). Retrieved from https://bioinfia.org/index.php/home/article/view/213