Fourier transform infrared spectroscopic imaging of colon tissues: evaluating the significance of amide I and C–H stretching bands in diagnostic applications with machine learning

• Published in: Analytical and bioanalytical chemistry 2019-10, Vol.411 (26), p.6969-6981
• Main Authors: Song, Cai Li, Vardaki, Martha Z., Goldin, Robert D., Kazarian, Sergei G.
• Format: Article
• Language: English
• Subjects: Analytical Chemistry; Artificial intelligence; Biochemistry; Biopsy; Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Classification; Colon; Computer applications; Data processing; Diagnostic imaging; Diagnostic software; Diagnostic systems; Fingerprints; Food Science; Fourier transforms; Infrared imaging; Infrared spectroscopy; Laboratory Medicine; Learning algorithms; Machine learning; Malignancy; Medical imaging; Mie scattering; Model accuracy; Monitoring/Environmental Analysis; Prediction models; Research Paper; Stretching
• ISSN: 1618-2642; 1618-2650
• DOI: 10.1007/s00216-019-02069-6

Fourier transform infrared (FTIR) spectroscopic imaging of colon biopsy tissues in transmission combined with machine learning for the classification of different stages of colon malignancy was carried out in this study. Two different approaches, an optical and a computational one, were applied for the elimination of the scattering background during the measurements and compared with the results of the machine learning model without correction for the scattering. Several different data processing pathways were implemented in order to obtain a high accuracy of the prediction model. This study demonstrates, for the first time, that C–H stretching and amide I bands are of little to no significance in the classification of the colon malignancy, based on the Gini importance values by random forest (RF). The best prediction outcome is found when supervised RF classification was carried out in the fingerprint region of the spectral data between 1500 and 1000 cm −1 (excluding the contribution of amide I and II bands). An overall prediction accuracy higher than 90% is achieved through the RF. The results also show that dysplastic and hyperplastic tissues are well distinguished. This leads to the insight that the important differences between hyperplastic and dysplastic colon tissues lie within the fingerprint region of FTIR spectra. In this study, computational correction performed better than optical correction, but the findings show that the disease states of colon biopsies can be distinguished effectively without elimination of Mie scattering effect. Graphical abstract