Synthetic blood-based infrared molecular fingerprints: artificial cohorts for methodological research

Abstract

Infrared molecular fingerprinting of human blood samples provides a powerful, minimally invasive approach for disease detection and health monitoring. However, ethical and legal constraints often limit the sharing of real patient data collected from clinical studies. In this work, we present a synthetic dataset of blood-based infrared molecular fingerprints, generated using multivariate Gaussian models fitted on real measurements from a large case-control study targeting various cancer types. The synthetic dataset retains the statistical and physical properties of real molecular fingerprints, enabling the development and validation of analytical methodologies without compromising patient privacy. We demonstrate that the provided artificial dataset can serve as a proxy for real data in methodological research, facilitating reproducibility and collaboration in biomedical spectroscopy. This approach offers a practical solution for overcoming ethical barriers in clinical data sharing in spectroscopic biomarker research.