Data Analytics, Statistics, Chemometrics, and Artificial Intelligence

A new review led by researchers from MIT and Oak Ridge National Laboratory outlines how artificial intelligence (AI) is transforming the study of molecular vibrations and phonons, making spectroscopic analysis faster, more accurate, and more accessible.

Machine learning models and spectral analysis provide a scalable alternative to conventional trace metal detection.

Researchers from Chinese universities have developed an AI-powered platform that combines near-infrared (NIR) and Raman spectroscopy for real-time monitoring and control of antibiotic production, boosting efficiency by over 30%.

This tutorial examines the modeling of diffuse reflectance (DR) in complex particulate samples, such as powders and granular solids. Traditional theoretical frameworks like empirical absorbance, Kubelka-Munk, radiative transfer theory (RTT), and the Hapke model are presented in standard and matrix notation where applicable. Their advantages and limitations are highlighted, particularly for heterogeneous particle size distributions and real-world variations in the optical properties of particulate samples. Hybrid and emerging computational strategies, including Monte Carlo methods, full-wave numerical solvers, and machine learning (ML) models, are evaluated for their potential to produce more generalizable prediction models.

A new study published in the journal Food Chemistry by lead authors Qian Zhao and Jun Huang from Zhejiang University of Science and Technology unveil a new data-driven framework for predicting resistant starch content in rice

Researchers at Georgia College and Purdue University have developed a fast, low-cost method using Raman and UV–visible spectroscopy combined with chemometric modeling to accurately screen and quantify active ingredients in over-the-counter oral syrups, helping to fight counterfeit medications.

Researchers at Wittenborg University of Applied Sciences have developed a non-destructive method using hyperspectral imaging combined with chemometrics and machine learning to accurately predict fat and protein content in diverse cheese types.

In this tutorial, Thomas G. Mayerhöfer and Jürgen Popp introduce complex-valued chemometrics as a more physically grounded alternative to traditional intensity-based spectroscopy measurement methods. By incorporating both the real and imaginary parts of the complex refractive index of a sample, this approach preserves phase information and improves linearity with sample analyte concentration. The result is more robust and interpretable multivariate models, especially in systems affected by nonlinear effects or strong solvent and analyte interactions.

Researchers from Hebei University and Hebei University of Engineering have developed a hyperspectral imaging method combined with data fusion and machine learning to accurately and non-destructively assess walnut quality and classify storage periods.

Chinese researchers have developed a powerful new method using near-infrared (NIR) hyperspectral imaging combined with a convolutional neural network (CNN) to identify hazardous explosive materials, like trinitrotoluene (TNT) and ammonium nitrate, from a distance, even when concealed by clothing or packaging.

Researchers have developed an analytical method combining remote near-infrared and Raman spectroscopy with machine learning to noninvasively map moisture and salt damage in historic buildings, offering critical insight into ongoing structural deterioration.

A new study highlights how chemometrics-powered spectroscopic techniques offer a fast, non-destructive, and cost-effective method for detecting phenolics and vitamins in foods.

Researchers from Jinan University and Guangzhou Customs Technology Center have developed a cost-effective UV-vis spectroscopy and machine learning method to accurately identify recycled PET content as low as 10%, advancing sustainable packaging and circular economy efforts.

Researchers from Tianjin Agricultural University, Nankai University, and Zhejiang A&F University have developed a highly accurate method using near-infrared spectroscopy and machine learning to rapidly detect and classify microplastics in chicken feed.

Explore the evolution of chemometrics in spectroscopy, celebrating 40 years of insights and mathematical exploration in this dynamic field.

A recent review in the Journal of Pharmaceutical Analysis highlights how AI, particularly deep learning, is revolutionizing Raman spectroscopy by enhancing its accuracy, efficiency, and applications in drug development, quality control, and clinical diagnostics.

In this Icons of Spectroscopy article, Executive Editor Jerome Workman Jr. delves into the life and impact of Bruce Kowalski, an analytical chemist whose major contributions to chemometrics helped establish the field of applying advanced quantitative and qualitative mathematics to extract meaningful chemical information from complex datasets. Kowalski’s visionary approach to chemical data analysis, education, and software development has transformed the landscape of modern analytical chemistry for academia and industry.

Researchers at McGill University have developed a fast, eco-friendly method using portable Raman spectroscopy and deep learning to accurately assess the antioxidant content of maple syrup on-site.

A new review in TrAC Trends in Analytical Chemistry by Alfred Chin Yen Tay and Liang Wang highlights how machine learning (ML) is transforming surface-enhanced Raman spectroscopy (SERS) into a powerful, clinically viable tool for rapid and accurate medical diagnostics.

Researchers have developed a powerful deep learning model that automates the identification of minerals using Raman spectroscopy, offering faster, more accurate results even in complex geological samples. By integrating attention mechanisms and explainable AI tools, the system boosts trust and performance in field-based mineral analysis.

Researchers from Tsinghua and Hainan Universities have developed a portable, non-destructive method using NIR spectroscopy, hyperspectral imaging, and machine learning to accurately assess the quality and detect adulteration in whey protein supplements.

A team of international researchers has developed a faster, more accurate method to analyze soil carbon fractions using mid-infrared spectroscopy and deep learning. Their approach preserves the chemical balance of soil organic carbon components, paving the way for improved climate models and sustainable land management.

In the first part of this three-part interview, Ayanjeet Ghosh of the University of Alabama and Rohit Bhargava of the University of Illinois Urbana-Champaign discuss their interest in using discrete frequency infrared (IR) imaging to analyze protein secondary structures.

Our “Chemometrics in Spectroscopy” column highlights the methodology that is used in order to apply chemometric methods to data. Integrating chemometrics with spectroscopy allows scientists to understand solutions to their problems when they encounter surprising results. Recently, columnists Howard Mark and Jerome Workman, Jr., wrote a series of articles about data transforms in chemometric calibrations. In this listicle, we profile all pieces in this series and invite you to learn more about applying chemometric models to continuous spectral data.

A new study in the Journal of Food Composition and Analysis showcases high-performance detection using artificial intelligence and spectroscopy.

Researchers have developed a wireless, wearable brain-monitoring device using functional near-infrared spectroscopy (fNIRS) to detect cognitive fatigue in real time. The miniaturized system enables mobile brain activity tracking, with potential applications in driving, military, and high-stress work environments.

A newly published review in the journal Advanced Materials explores how intelligent wearable sensors, powered by smart materials and machine learning, are changing healthcare into a decentralized, personalized, and predictive modeling system. An international team of researchers highlights emerging technologies that promise earlier diagnosis, improved therapy, and continuous health monitoring—anytime, anywhere.

A study from Chinese researchers demonstrates how combining satellite imagery, land use data, and machine learning can improve pollution monitoring in fast-changing urban rivers. The study focuses on non-optically active pollutants in the Weihe River Basin and showcases promising results for remote, data-driven water quality assessments.

New research highlights how remote satellite sensing technologies are changing the way scientists monitor inland water quality, offering powerful tools for tracking pollutants, analyzing ecological health, and supporting environmental policies across the globe.

Modern remote sensing technologies have evolved from coarse-resolution multispectral sensors like MODIS and MERIS to high-resolution, multi-band systems such as Sentinel-2 MSI, Landsat OLI, and UAV-mounted spectrometers. These advancements provide greater spectral and spatial detail, enabling precise monitoring of environmental, agricultural, and land-use dynamics.