Carbon Nanotubes' Effect on Mitochondrial Oxygen Flux Dynamics: Polarography Experimental Study and Machine Learning Models using Star Graph Trace Invariants of Raman Spectra

Michael González-Durruthy; Jose M Monserrat; Bakhtiyor Rasulev; Gerardo M Casañola-Martín; José María Barreiro Sorrivas; Sergio Paraíso-Medina; Víctor Maojo; Humberto González-Díaz; Alejandro Pazos; Cristian R Munteanu

doi:10.3390/nano7110386

Carbon Nanotubes' Effect on Mitochondrial Oxygen Flux Dynamics: Polarography Experimental Study and Machine Learning Models using Star Graph Trace Invariants of Raman Spectra

Nanomaterials (Basel). 2017 Nov 11;7(11):386. doi: 10.3390/nano7110386.

Affiliations

¹ Institute of Biological Science (ICB), Federal University of Rio Grande, Rio Grande, RS 96270-900, Brazil. gonzalezdurruthy.furg@gmail.com.
² Institute of Biological Science (ICB), Federal University of Rio Grande, Rio Grande, RS 96270-900, Brazil. josemmonserrat@gmail.com.
³ Department of Coatings and Polymeric Materials, North Dakota State University (NDSU), Fargo, ND 58102, USA. bakhtiyor.rasulev@ndsu.edu.
⁴ Department of Systems and Computer Engineering, Carleton University, Ottawa, ON K1S 5B6, Canada. gmaikelc@gmail.com.
⁵ Computer Science School (ETSIINF), Polytechnic University of Madrid (UPM), Calle de losCiruelos, Boadilla del Monte, 28660 Madrid, Spain. jmbarreiro@fi.upm.es.
⁶ Biomedical Informatics Group, Artificial Intelligence Department, Polytechnic University of Madrid, Calle de los Ciruelos, Boadilla del Monte, 28660 Madrid, Spain. sparaiso@infomed.dia.fi.upm.es.
⁷ Biomedical Informatics Group, Artificial Intelligence Department, Polytechnic University of Madrid, Calle de los Ciruelos, Boadilla del Monte, 28660 Madrid, Spain. vmaojo@fi.upm.es.
⁸ Department of Organic Chemistry II, University of the Basque Country UPV/EHU, 48940 Leioa, Biscay, Spain. gonzalezdiazh@yahoo.es.
⁹ IKERBASQUE, Basque Foundation for Science, 48011 Bilbao, Biscay, Spain. gonzalezdiazh@yahoo.es.
¹⁰ INIBIC Institute of Biomedical Research, CHUAC, UDC, 15006 Coruña, Spain. apazos@udc.es.
¹¹ RNASA-IMEDIR, Computer Sciences Faculty, University of Coruña, 15071 Coruña, Spain. apazos@udc.es.
¹² INIBIC Institute of Biomedical Research, CHUAC, UDC, 15006 Coruña, Spain. c.munteanu@udc.es.
¹³ RNASA-IMEDIR, Computer Sciences Faculty, University of Coruña, 15071 Coruña, Spain. c.munteanu@udc.es.

Abstract

This study presents the impact of carbon nanotubes (CNTs) on mitochondrial oxygen mass flux (J_m) under three experimental conditions. New experimental results and a new methodology are reported for the first time and they are based on CNT Raman spectra star graph transform (spectral moments) and perturbation theory. The experimental measures of J_m showed that no tested CNT family can inhibit the oxygen consumption profiles of mitochondria. The best model for the prediction of J_m for other CNTs was provided by random forest using eight features, obtaining test R-squared (R²) of 0.863 and test root-mean-square error (RMSE) of 0.0461. The results demonstrate the capability of encoding CNT information into spectral moments of the Raman star graphs (SG) transform with a potential applicability as predictive tools in nanotechnology and material risk assessments.

Keywords: Raman spectroscopy; carbon nanotubes; cytotoxicity; graph theory; mitochondria oxygen mass flux; spectral moments.