Ultrasensitive spectrochemical sensors allied to chemometrics: multivariate investigation of metabolic profiles of biological fluids using surface-enhanced Raman spectroscopy

• Grant number: 24/09412-4
• Support Opportunities: Regular Research Grants
• Start date: November 01, 2024
• End date: October 31, 2027
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Analytical Chemistry
• Principal Investigator: Javier Erick Lobatón Villa
• Grantee: Javier Erick Lobatón Villa
• Host Institution: Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
• City of the host institution: Campinas
• Associated researchers: Joshua Edel ; Susan Elisabeth Domingues Costa Jorge
• Associated scholarship(s): 25/22325-6 - Development of algorithms in Python for processing surface-enhanced Raman spectra, BP.IC; 24/22105-3 - Fabrication of SERS sensing platforms by 3D printing and their application for the determination of metabolites in biological fluids, BP.DR

Abstract

Due to the alarming prevision of the global number of premature deaths for the next decade, great efforts are being made in human health care to change this unfavorable panorama. This research project aims to contribute to these efforts through the synergistic coupling of Surface-Enhanced Raman Spectroscopy (SERS) and chemometrics to develop a new fast, portable, and efficient metabolomic platform. Thus, the project will consist of two steps: (1) projection and direct 3D printing of ultrasensitive and selective SERS substrates, and (2) multivariate determination of metabolites in biological fluids. Strategies will be developed for fabricating SERS substrates by 3D printing and the systematic incorporation of gold nanoparticles (AuNPs) into photopolymerizable resins. A surface modification of AuNPs with capture agents will be done to direct the detection of metabolites, moving towards the development of direct, robust, and applicable methods in samples with complex matrices. Furthermore, chemically interpretable chemometric techniques such as MCR-ALS (Multivariate Curve Resolution with Alternating Least Squares) will be implemented to study the materials obtained and to analyze biological fluids using the manufactured SERS sensors. The results will provide a better understanding of the influence of the matrix on the multivariate detection of potential biomarkers by SERS, and will pave the way for new ways of studying diseases of great relevance in the current context. Therefore, the development of this project will favor the creation of a research group specialized in metabolomics using Raman spectroscopy, nanomaterials, and chemometrics. (AU)

Scientific publications

(The scientific publications listed on this page originate from the Web of Science or SciELO databases. Their authors have cited FAPESP grant or fellowship project numbers awarded to Principal Investigators or Fellowship Recipients, whether or not they are among the authors. This information is collected automatically and retrieved directly from those bibliometric databases.)

CARAMES, ELEM T. S.; DE MORAES-NETO, VENANCIO F.; BERTOZZI, BRUNO G.; DA SILVA, LEANDRO P.; VILLA, JAVIER E. L.; PALLONE, JULIANA A. L.; ROCHA, LILIANA O.; CORREA, BENEDITO. Identification of Fusarium sambucinum species complex by surface-enhanced Raman spectroscopy and XGBoost algorithm. Food Chemistry, v. 480, p. 7-pg., 2025-07-15. (21/14060-1, 24/09412-4)

DA SILVA, LEANDRO P.; OLIVEIRA, MICAEL D. L.; VILLA, JAVIER E. L.. A comparison of decision tree-based algorithms for food discrimination using vibrational spectroscopy. Food Chemistry, v. 488, p. 10-pg., 2025-10-01. (24/09412-4, 21/05679-8)