Special Issue on Artificial Intelligence in Spectroscopic Techniques

I am pleased to announce a new Special Issue in AI Chemistry entitled "Artificial Intelligence in Spectroscopic Techniques: From Data Processing to Discovery".

Spectroscopic techniques—including Raman, IR, UV–Vis, NMR, XPS, and mass spectrometry—generate rich, high-dimensional datasets that play central roles in chemistry, biology, environmental science, and materials research. At the same time, spectral analysis continues to face major challenges in noise reduction, feature extraction, interpretation of complex signals, and connecting spectral signatures with molecular structure and function.

Artificial intelligence and machine learning are increasingly providing new ways to address these challenges. This Special Issue will highlight advances spanning the full spectroscopy workflow, from spectral preprocessing and feature extraction to classification, quantitative analysis, compound identification, predictive modeling, spectral simulation, inverse design, and autonomous experimentation.

We particularly welcome contributions involving:

• AI-enhanced spectral preprocessing and data analysis;

• chemometrics and machine learning for spectroscopy;

• spectral interpretation and molecular/compound identification;

• quantitative and predictive spectral modeling;

• simulation and generation of spectral data;

• multimodal and high-dimensional spectroscopy;

• AI-assisted sensing and autonomous experimentation; and

• applications in chemical, biomedical, environmental, materials, and industrial research.

I am serving as a Guest Editor together with Prof. Dr. Bo Hu of Xidian University, and we warmly invite researchers working at the intersection of artificial intelligence, spectroscopy, and chemical sciences to contribute their latest work.

The manuscript submission deadline is May 31, 2027.

We hope this Special Issue will provide a forum for both methodological advances and real-world applications, while encouraging closer integration of spectroscopy, data science, artificial intelligence, and chemical discovery.

Special Issue: Artificial Intelligence in Spectroscopic Techniques: From Data Processing to Discovery

Journal: AI Chemistry

Guest Editors: Prof. Yiping Zhao and Prof. Bo Hu

Submission deadline: May 31, 2027

Special Issue page: AI Chemistry Special Issue