ArticleProceedings of the National Academy of Sciences of the United States of America2024
Hyperspectral unmixing for Raman spectroscopy via physics-constrained autoencoders.
Article in Proceedings of the National Academy of Sciences of the United States of America, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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Who cites it
13 citing papers in PubMed.
- Towards the digital analytical sciences in chemistry and biochemistry: from FAIR data ecosystems to artificial intelligence.Analytical and bioanalytical chemistry · 2026Review
- Autoencoder-Based Detection of Nanoplastics in Biological Matrices via Infrared Hyperspectral Imaging.ACS measurement science au · 2026Article
- Label-free biochemical imaging and time point analysis of neural organoids via deep learning-enhanced Raman microspectroscopy.Science advances · 2026Article
- Quantifying Components in a Model Vaccine with Machine-Learning-Augmented Raman Spectroscopy.Analytical chemistry · 2026Article
- SERS Mixture Recognition from Pure-Substance Spectra via Component Evidence Learning and Two-Stage Inference.Molecules (Basel, Switzerland) · 2026Article
- Raman Microspectroscopy for Structural Indication in Ultrafast Laser Writing.Small methods · 2026Article
- Label-free molecular profiling of cancer using Raman spectroscopy: from fundamentals to clinical applications.Frontiers in oncology · 2026Review
- Stimulated Raman Scattering Imaging Enabled Biomarker Discovery for Precision Medicine.Chemical & biomedical imaging · 2025Review
- Microphysiological Systems for Comorbidity Studies: Chronic Kidney Disease and Osteoarthritis.Advanced healthcare materials · 2025Review
- Raman Spectroscopy for Nitrate Detection in Water: A Review of the Current State of Art.ACS measurement science au · 2025Review
- Surface-Enhanced Raman Spectroscopy for Biomedical Applications: Recent Advances and Future Challenges.ACS applied materials & interfaces · 2025Review
- Hyperspectral unmixing for Raman spectroscopy via physics-constrained autoencoders.Proceedings of the National Academy of Sciences of the United States of America · 2024Article
- RamanSPy: An Open-Source Python Package for Integrative Raman Spectroscopy Data Analysis.Analytical chemistry · 2024Article
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Authors and funding
7 authors.
Funding
Abstract
Raman spectroscopy is widely used across scientific domains to characterize the chemical composition of samples in a nondestructive, label-free manner. Many applications entail the unmixing of signals from mixtures of molecular species to identify the individual components present and their proportions, yet conventional methods for chemometrics often struggle with complex mixture scenarios encountered in practice. Here, we develop hyperspectral unmixing algorithms based on autoencoder neural networks, and we systematically validate them using both synthetic and experimental benchmark datasets created in-house. Our results demonstrate that unmixing autoencoders provide improved accuracy, robustness, and efficiency compared to standard unmixing methods. We also showcase the applicability of autoencoders to complex biological settings by showing improved biochemical characterization of volumetric Raman imaging data from a monocytic cell.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.