Machine learning-augmented surface-enhanced spectroscopy toward next-generation molecular diagnostics.

The world today is witnessing the significant role and huge demand for molecular detection and screening in healthcare and medical diagnosis, especially during the outbreak of COVID-19. Surface-enhanced spectroscopy techniques, including Surface-Enhanced Raman Scattering (SERS) and Infrared Absorption (SEIRA), provide lattice and molecular vibrational fingerprint information which is directly linked to the molecular constituents, chemical bonds, and configuration. These properties make them an unambiguous, nondestructive, and label-free toolkit for molecular diagnostics and screening. However, new issues in molecular diagnostics, such as increasing molecular species, faster spread of viruses, and higher requirements for detection accuracy and sensitivity, have brought great challenges to detection technology. Advancements in artificial intelligence and machine learning (ML) techniques show promising potential in empowering SERS and SEIRA with rapid analysis and automatic data processing to jointly tackle the challenge. This review introduces the combination of ML and SERS/SEIRA by investigating how ML algorithms can be beneficial to SERS/SEIRA, discussing the general process of combining ML and SEIRA/SERS, highlighting the molecular diagnostics and screening applications based on ML-combined SEIRA/SERS, and providing perspectives on the future development of ML-integrated SEIRA/SERS. In general, this review offers comprehensive knowledge about the recent advances and the future outlook regarding ML-integrated SEIRA/SERS for molecular diagnostics and screening.