Data Analytics, Statistics, Chemometrics, and Artificial Intelligence

A new review in Digital Discovery by Yongqiang Cheng of MIT and Oak Ridge National Laboratory highlights how AI-driven methods are changing how we study atomic vibrations.

ATR FT-IR shows polyethylene and polypropylene particles were common in facial scrubs and creams.

Researchers from Zhejiang University highlight how combining machine learning with spectroscopic imaging can transform biomedical research by enabling more precise, interpretable, and efficient analysis of complex molecular data.

The findings suggest that bottling processes and PET containers are major contributors to beverage contamination, raising concerns about food safety and environmental pollution.

A new study using infrared spectroscopy reveals that commercial beet sugar contains microplastic particles, raising concerns over food processing and packaging practices. Scientists identified various plastic types in sugar samples, including polyethylene and PET.

Inter-instrument variability is a major obstacle in multivariate spectroscopic analysis, affecting the reliability and portability of calibration models. This tutorial addresses the theoretical and practical challenges of model transfer across instruments. It covers spectral variability sources—such as wavelength shifts, resolution differences, and line shape variations—and presents key standardization techniques including direct standardization (DS), piecewise direct standardization (PDS), and external parameter orthogonalization (EPO). We discuss the underlying mathematics of these approaches using matrix notation and highlight limitations that must be considered for reliable universal calibration.

A team of researchers from universities in China have developed a rapid, smartphone-integrated sensor system that uses uranium-based fluorescent probes to detect pesticides and antibiotics in food samples with exceptional speed and selectivity.

Using a custom-built 785 nm Raman instrument, a recent study identified 14 pesticides and employed multivariate and machine learning techniques—particularly Random Forests (RF)—to automate classification. Readers will learn practical steps in spectral acquisition, spectral comparison across wavelengths, data preprocessing, and implementing machine learning models for real-world chemical monitoring (1).

This Icons of Spectroscopy Series article features Charles Kenneth Mann, a pioneer of quantitative Raman spectroscopy.

Researchers at Jiangnan University have developed a highly accurate method combining Raman spectroscopy with deep learning to monitor acid value in palm oil.

In a 2025 study, Indian researchers demonstrated that combining near-infrared (NIR) spectroscopy with aquaphotomics enables rapid, non-destructive detection of adulterants in honey by analyzing changes in water’s spectral behavior. Using chemometric models, they accurately identified and quantified six common adulterants, offering a powerful tool for food authenticity and quality control.

Researchers in Bangladesh have developed a rapid, non-destructive method to detect honey adulteration using UV-Vis-NIR spectroscopy paired with machine learning. Their findings could protect consumers and support food quality enforcement.

A new study used advanced techniques, including µ-Raman spectroscopy and machine learning, to map and predict microplastic pollution on São Paulo’s urban beaches.

A new review article highlights the growing use of random forest machine learning (ML) models in biomedical signal analysis, emphasizing their potential for detecting cell damage, assessing toxicity, and advancing diagnostic classification.

This tutorial introduces how NIR spectroscopy works for honey analysis, explores practical workflows, discusses real-world applications, and outlines best practices for implementing this technique in food labs.

Mississippi State University researchers show that mid-infrared (MIR), a.k.a. infrared (IR), portable spectrometers, combined with calibration transfer techniques, can match lab instruments for soil property analysis.

German researchers have demonstrated a portable Raman laser system that analyzes soil composition directly in agricultural fields, offering precise, real-time data for precision farming.

A recent study unveiled a new adaptive Raman spectroscopy and transformer-based model for fast, high-accuracy microbial classification.

This tutorial addresses the critical issue of analyte specificity in multivariate spectroscopy using the concept of Net Analyte Signal (NAS). NAS allows chemometricians to isolate the portion of the signal that is unique to the analyte of interest, thereby enhancing model interpretability and robustness in the presence of interfering species. While this tutorial introduces the foundational concepts for beginners, it also includes selected advanced topics to bridge toward expert-level applications and future research. The tutorial covers the mathematical foundation of NAS, its application in regression models like partial least squares (PLS), and emerging methods to optimize specificity and variable selection. Applications in pharmaceuticals, clinical diagnostics, and industrial process control are also discussed.

Researchers from Nanjing University of Information Science & Technology have introduced a breakthrough AI-enhanced multimodal strategy for real-time detection of polyamide microplastics contaminated with heavy metals.

Irish researchers have developed a lightning-fast, label-free spectroscopic imaging method capable of classifying immune cells in just 5 milliseconds. Their work with broadband coherent anti-Stokes Raman scattering (BCARS) pushes the boundaries of cellular analysis, potentially transforming diagnostics and flow cytometry.

Chinese researchers have developed a cutting-edge cervical cancer diagnostic model that combines spontaneous Raman spectroscopy, CARS imaging, and artificial intelligence to achieve 100% accuracy in distinguishing healthy and cancerous tissue.

Researchers from Guangdong Polytechnic Normal University highlight how combining Raman spectroscopy with machine learning enables rapid, non-destructive, and highly accurate analysis of fruit quality, offering transformative potential for food safety and agricultural diagnostics.