Data Analytics, Statistics, Chemometrics, and Artificial Intelligence

July 1st 2025

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.

July 1st 2025

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

June 30th 2025

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%.

June 30th 2025

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.