Optimization of classification and regression analysis of four monoclonal antibodies from Raman spectra using collaborative machine learning approach

Laetitia Minh Maï Le (1, 2) , Balázs Kégl (3) , Alexandre Gramfort (4, 5) , Camille Marini (6) , David Nguyen (1) , Mehdi Cherti (3) , Sana Tfaili (2) , Ali Tfayli (2) , Arlette Baillet-Guffroy (2) , Patrice Prognon (1, 2) , Pierre Chaminade (2) , Eric Caudron (1, 2)

1 AP-HP - Assistance publique - Hôpitaux de Paris (AP-HP)
2 Lip(Sys)2 - Lipides : systèmes analytiques et biologiques
3 LAL - Laboratoire de l'Accélérateur Linéaire
4 LTCI - Laboratoire Traitement et Communication de l'Information
5 PARIETAL - Modelling brain structure, function and variability based on high-field MRI data
6 CMAP - Centre de Mathématiques Appliquées - Ecole Polytechnique

The use of monoclonal antibodies (mAbs) constitutes one of the most important strategies to treat patients suffering from cancers such as hematological malignancies and solid tumors. These antibodies are prescribed by the physician and prepared by hospital pharmacists. An analytical control enables the quality of the preparations to be ensured. The aim of this study was to explore the development of a rapid analytical method for quality control. The method used four mAbs (Infliximab, Bevacizumab, Rituximab and Ramucirumab) at various concentrations and was based on recording Raman data and coupling them to a traditional chemometric and machine learning approach for data analysis. Compared to conventional linear approach, prediction errors are reduced with a data-driven approach using statistical machine learning methods. In the latter, preprocessing and predictive models are jointly optimized. An additional original aspect of the work involved on submitting the problem to a collaborative data challenge platform called Rapid Analytics and Model Prototyping (RAMP). This allowed using solutions from about 300 data scientists in collaborative work. Using machine learning, the prediction of the four mAbs samples was considerably improved. The best predictive model showed a combined error of 2.4% versus 14.6% using linear approach. The concentration and classification errors were 5.8% and 0.7%, only three spectra were misclassified over the 429 spectra of the test set. This large improvement obtained with machine learning techniques was uniform for all molecules but maximal for Bevacizumab with an 88.3% reduction on combined errors (2.1% versus 17.9%).

Domaines: Informatique [cs]; Physique [physics]

Laetitia Minh Maï Le, Balázs Kégl, Alexandre Gramfort, Camille Marini, David Nguyen, et al.. Optimization of classification and regression analysis of four monoclonal antibodies from Raman spectra using collaborative machine learning approach. Talanta, 2018, 184, pp.260-265. ⟨10.1016/j.talanta.2018.02.109⟩. ⟨hal-01975523⟩