Clinical vibrational spectroscopy
Infrared and Raman measurements for diagnosis, disease screening, cellular analysis and chemically interpretable biomedical information.
Academic profile
David Pérez-Guaita
Associate Professor and Ramón y Cajal Researcher
Leader of the SPEC-ML group
Department of Analytical Chemistry, University of Valencia
I am an analytical chemist working at the intersection of vibrational spectroscopy, chemometrics and machine learning. My research focuses on transforming infrared and Raman measurements into chemically interpretable information, with particular emphasis on clinical diagnosis, cellular analysis and point-of-care applications.
After conducting research in France, Germany, Australia and Ireland, I established and now lead the SPEC-ML group at the University of Valencia. Our work combines experimental spectroscopy, computational modelling and in-silico data generation to develop analytical methods that are accurate, explainable and suitable for real-world use.
Research at a glance
~100Peer-reviewed publications
>€600kSecured as Principal Investigator
5 countriesResearch experience across Spain, France, Germany, Australia and Ireland
2021–University of Valencia, Ramón y Cajal Researcher
Research themes
Chemometrics and explainable machine learning
Models that are robust, transferable and understandable when working with complex spectra and real-world samples.
In-silico spectroscopy and data augmentation
Computational modelling and simulated datasets to support method development, benchmarking and improved clinical spectroscopy.
Point-of-care analytical devices
Compact and cost-effective approaches that connect simple sample processing, spectroscopy and machine learning for clinical use.
Current and selected projects
In-silico strategies for clinical and forensic applications of vibrational spectroscopy
Integrating sample processing, infrared spectroscopy and machine learning to develop rapid analytical devices for biochemical information in clinical biofluids.
Clinical spectroscopy and machine learning
Research focused on computationally supported spectroscopy for chemically interpretable and clinically relevant analytical methods.
Point-of-care screening and monitoring of chronic kidney disease
Applying infrared spectroscopy to urine and protein analysis for accessible chronic kidney disease screening and control.
International and translational collaborations
Earlier work spans spectroscopy, biomedical analysis, chemometrics and clinical collaborators across Spain, France, Germany, Australia and Ireland.
Selected scientific contributions
A focused selection of representative contributions. The complete publication list is available on the group publications page.
Bottom-up modelling of urine infrared spectra
Shows how in-silico spectral modelling can strengthen vibrational-spectroscopy-based diagnosis.
Navarro-Esteve et al. Analytical Chemistry (2026). DOIMultimodal IR/NIR bacterial discrimination
Combines mid-infrared and near-infrared spectroscopy to distinguish Gram-positive and Gram-negative bacteria.
Chakkumpulakkal Puthan Veettil et al. Analytical Chemistry (2024). DOIATR-Spin point-of-care spectroscopy
Develops an accessible ATR-based device concept for bringing infrared measurements closer to point-of-care analysis.
Featured contribution in the research CV; full citation in the downloadable CV.Microproteinuria screening by vibrational spectroscopy
Explores spectroscopic signatures of urinary proteins for non-invasive kidney-disease screening.
Featured contribution in the research CV; full citation in the downloadable CV.Malaria spectroscopy
Applies vibrational spectroscopy and chemometrics to clinically relevant malaria analysis.
Featured contribution in the research CV; full citation in the downloadable CV.AFM-IR nanoimaging
Uses nanoscale infrared imaging to connect chemical composition with cellular and biomedical structure.
Featured contribution in the research CV; full citation in the downloadable CV.Infrared and Raman data fusion
Combines complementary vibrational-spectroscopy measurements to improve analytical interpretation.
Featured contribution in the research CV; full citation in the downloadable CV.Chemometric modelling of drug uptake
Uses chemometric modelling to extract biologically relevant information from spectroscopic measurements.
Featured contribution in the research CV; full citation in the downloadable CV.Monte Carlo Peaks: simulated clinical spectroscopy datasets
Provides simulated datasets for benchmarking machine-learning algorithms in clinical spectroscopy.
Béjar-Grimalt et al. Chemometrics and Intelligent Laboratory Systems (2025). DOIDrogoFinder: open-source infrared drug identification
Introduces a graphical interface for identifying illicit drugs using infrared spectroscopy.
Béjar-Grimalt et al. Microchemical Journal (2024). DOISelected lectures
- Plenary lecture · ECSBM18, Cluj-Napoca.
- Oral communication · ICAVS 13, Xiamen.
- Invited lecture · ICAVS, Kraków.
Open science and research tools
ATR-Spin
An open-source point-of-care device and 3D-printing concept connected to the group’s work in accessible infrared analysis.
Research resources
Public datasets, spectral simulations, interactive applications, experimental protocols and code are part of the group’s open-science programme. Public URLs will be added once verified.
Teaching and teaching innovation
My teaching connects analytical chemistry with practical laboratory work, chemometrics, machine learning and scientific problem-solving. I have taught undergraduate and postgraduate students at the University of Valencia, Monash University and Technological University Dublin.
I am particularly interested in introducing computational thinking into chemistry education and making machine-learning methods accessible through interactive, open-source tools.
600+Hours of university teaching
15+Subjects taught
5 + 3Undergraduate degrees and master's programmes
4.27/5Average student evaluation
Main areas
- Analytical chemistry
- Environmental and clinical analysis
- Chemometrics and machine learning
- Research careers and grant writing
Selected training and innovation
- Machine Learning and Data Analysis with Orange
- How to Write a Competitive MSCA Postdoctoral Fellowship Application
- The Road to a Postdoc and Beyond
- EVALQCODE, EduQCode, LEARNAQA and QuimCom
Research supervision
Supervision connects rigorous analytical research with the development of independent researchers and practical scientific skills.
- Dale Antony Christensen · doctoral supervision, completed 2023, additional supervisor.
- Jaume Béjar Grimalt · doctoral supervision, ongoing.
- Víctor Navarro Esteve · doctoral supervision, ongoing.
- José Luis Moreno Casillas · doctoral supervision, ongoing, academic tutor.
- Supervision of 11 undergraduate dissertations and four master's dissertations at the University of Valencia, with international supervision where documented.
Outreach and public engagement
I enjoy explaining how spectroscopy allows us to detect chemical information that cannot be seen directly. My public-engagement activities use familiar examples, live demonstrations and humour to introduce spectroscopy, analytical chemistry and machine learning to non-specialist audiences.
Quart és Ciència Exprés
Winner of the first scientific monologue competition with “The essential is invisible to the eye—but not to an infrared spectrometer”.
European Researchers’ Night
Public engagement at La Fe Health Research Institute in 2022 and at the University of Valencia in 2025.
Monash Open Day
Annual participation in public-facing science and university outreach activities.
Scientific leadership and service
SPEC-ML leadership
Leading a research programme that connects experimental spectroscopy, computational modelling and clinical collaboration.
Academic service
Editorial work, peer and grant review, awards, patents, technology transfer and industry collaboration are documented in the full CV.
Career and contact
- Ramón y Cajal Researcher and Associate Professor, University of Valencia.
- Postdoctoral research, Monash University, Australia.
- Research experience and collaborations in Spain, France, Germany, Australia and Ireland.
Discuss research
For research collaborations, doctoral supervision and student opportunities, contact David Pérez-Guaita through the SPECML-UV group.
david.perez-guaita@uv.es
ORCID: 0000-0002-2640-2927
Department of Analytical Chemistry, University of Valencia