Volumes and Issues
Data augmentation of Raman spectra using the principal component analysis
Prikhozhdenko E. S. 1
1Moscow Institute of Physics and Technology (National Research University), Dolgoprudny, Russia
Email: prikhozhdenko.es@mipt.ru

PDF
An approach to the generation of synthetic Raman spectra using the principal component method is proposed. The Raman spectra obtained for adipose tissue before and after lipase exposure are used as initial data. The proposed data are characterized by the similarity of the spectra, since the studied materials have a similar chemical structure: adipose tissue consists of triglyceride molecules. After exposure to lipase, a mixture of di- and monoglycerides, as well as free fatty acids, is formed. The approach proposed in the work to generate spectral data is as follows: (1) applying the principal component analysis (PCA) to a set of real spectral data, (2) calculating the average value and standard deviation of the scores of a selected number of principal components (PC), (3) generating a new set of PC scores based on the average value and standard deviation, (4) generating spectra according to the PC loadings of the selected number of main components and the new set of PC scores. To confirm the similarity of the initial and synthetic data, a random forest classification model was trained on the initial data, followed by an accuracy assessment on the synthetic data. The proposed approach made it possible to perform augmentation process of Raman spectroscopy data with an average accuracy of 90.6± 0.5%. Keywords: Raman spectroscopy, data augmentation, principal component analysis, machine learning, random forest.
  1. G. Pezzotti. J. Raman Spectrosc., 52, 2348.2443 (2021). DOI: 10.1002/jrs.6204
  2. D. Cialla-May, C. Krafft, P. Rösch, T. Deckert-Gaudig, T. Frosch, I.J. Jahn, S. Pahlow, C. Stiebing, T. Meyer-Zedler, T. Bocklitz, I. Schie, V. Deckert, J. Popp. Anal. Chem., 94, 86-119 (2022). DOI: 10.1021/acs.analchem.1c03235
  3. J.S. Prell, J.T. O.Brien, E.R. Williams. J. Am. Soc. Mass Spectr., 21, 800-809 (2010). DOI: 10.1016/j.jasms.2010.01.010
  4. L. Gao, R.T. Smith. J. Biophotonics, 8, 441-456 (2015). DOI: 10.1002/jbio.201400051
  5. A. Conlin, E. Martin, A. Morris. Chemom. Intell. Lab. Syst., 44, 161-173 (1998). DOI: 10.1016/S0169-7439(98)00071-9
  6. T. Mehmood, K.H. Liland, L. Snipen, S. S b. Chemom. Intell. Lab. Syst., 118, 62-69 (2012). DOI: 10.1016/j.chemolab.2012.07.010
  7. I. Goodfellow, J. Pouget-Abadie, M. Mirza, B. Xu, D. Warde-Farley, S. Ozair, A. Courville, Y. Bengio. Commun. ACM, 63, 139-144 (2020). DOI: 10.1145/3422622
  8. D. Papadopoulos, V.D. Karalis. Appl. Sci., 13, 8793 (2023). DOI: 10.3390/app13158793
  9. S. Yu, H. Li, X. Li, Y.V. Fu, F. Liu. Sci. Total Environ., 726, 138477 (2020). DOI: 10.1016/j.scitotenv.2020.138477
  10. Y. Du, D. Han, S. Liu, X. Sun, B. Ning, T. Han, J. Wang, Z. Gao. Talanta, 237, 122901 (2022). DOI: 10.1016/j.talanta.2021.122901
  11. A. Coccato, M.C. Caggiani. J. Raman Spectrosc., 55, 125-147 (2024). DOI: 10.1002/jrs.6621
  12. J.E. Guimar.es, R. Nadas, W. Zhang, T. Endo, K. Watanabe, T. Taniguchi, R. Saito, Y. Miyata, A. Jorio. Phys. St. Solidi, 2500291 (2025). DOI: 10.1002/pssb.202500291
  13. C. Huang, X. Xu, J. Fu, D.-G. Yu, Y. Liu. Polymers, 14, 3266 (2022). DOI: 10.3390/polym14163266
  14. N. Jin, Y. Song, R. Ma, J. Li, G. Li, D. Zhang. Anal. Chim. Acta, 1197, 339519 (2022). DOI: 10.1016/j.aca.2022.339519
  15. A. Massei, N. Falco, D. Fissore. Eur. J. Pharm. Biopharm., 200, 114342 (2024). DOI: 10.1016/j.ejpb.2024.114342
  16. D.R. Body. Prog. Lipid Res., 27, 39-60 (1988). DOI: 10.1016/0163-7827(88)90004-5
  17. U.M. Lankage, S.A. Holt, S. Bridge, B. Cornell, C.G. Cranfield. ACS Appl. Mater. Interfaces, 15 (45), 52237-52243 (2023). DOI: 10.1021/acsami.3c11767
  18. J. Xuan, Z. Wang, Q. Xia, T. Luo, Q. Mao, Q. Sun, Z. Han, Y. Liu, S. Wei, S. Liu. Foods, 11, 3664 (2022). DOI: 10.3390/foods11223664
  19. H. hai Wang, Q. Zhang, X. Yu, J. Liang, Y. Zhang, Y. Jiang, W. Su. Ind. Eng. Chem. Res., 62, 15733-15751 (2023). DOI: 10.1021/acs.iecr.3c02132
  20. F. Pedregosa, G. Varoquaux, A. Gramfort, V. Michel, B. Thirion, O. Grisel, M. Blondel, P. Prettenhofer, R. Weiss, V. Dubourg, J. Vanderplas, A. Passos, D. Cournapeau, M. Brucher, M. Perrot, E. Duchesnay. J. Mach. Learn. Res., 12, 2825-2830 (2011)
  21. L. Breiman/ Random Forests Mach. Learn., 45, 5-32 (2001). DOI: 10.1023/A:1010933404324
  22. I.Y. Yanina, Y.I. Svenskaya, E.S. Prikhozhdenko, D.N. Bratashov, M.V. Lomova, D.A. Gorin, G.B. Sukhorukov, V.V. Tuchin. J. Biophotonics, e201800058 (2018). DOI: 10.1002/jbio.201800058
  23. F. Gao, D. Ben-Amotz, S. Zhou, Z. Yang, L. Han, X. Liu. LWT, 134, 110105 (2020). DOI: 10.1016/j.lwt.2020.110105
  24. N.N. Yazgan Karacaglar, T. Bulat, I.H. Boyaci, A. Topcu. J. Food Drug Anal., 27, 101-110 (2019). DOI: 10.1016/j.jfda.2018.06.008
  25. M. Poth, G. Magill, A. Filgertshofer, O. Popp, T. Grob kopf. J. Raman Spectrosc., 53, 1580-1591 (2022). DOI: 10.1002/jrs.6402
Publisher:

Ioffe Institute

Institute Officers:

Director: Sergei V. Ivanov

Contact us:

26 Polytekhnicheskaya, Saint Petersburg 194021, Russian Federation
Fax: +7 (812) 297 1017
Phone: +7 (812) 297 2245
E-mail: post@mail.ioffe.ru