All
NIR Aquaphotomics Blood Test Uses Light With Water Patterns to Detect Esophageal Cancer
September 2nd 2025Researchers have developed a rapid, non-invasive screening method for esophageal squamous cell carcinoma (ESCC) using near-infrared spectroscopy and aquaphotomics. The approach analyzes plasma water patterns, achieving over 95% accuracy in distinguishing patients from healthy controls
New Imaging Breakthrough Offers Hope for Early Diagnosis of Acute Mesenteric Ischemia
September 2nd 2025A recent study demonstrated that combining hyperspectral imaging with multivariate curve resolution can non-invasively detect and monitor intestinal necrosis in acute mesenteric ischemia, offering a promising tool for earlier diagnosis and improved patient outcomes.
Advancing Metabolite Identification with a Compact Infrared Ion Spectroscopy Platform
September 1st 2025Metabolite identification is critical in drug development, with mass spectrometry (MS) as the primary tool, but limited in full structural elucidation. Infrared ion spectroscopy (IRIS) overcomes some of these limitations by combining MS sensitivity with IR-based structural fingerprints, enabling characterization without reference standards. Spectroscopy spoke to Giel Berden regarding applications in metabolite identification by determining the site of glucuronidation and phase I oxidation in selected drug molecules.
Inside the Laboratory: How Computational Approaches Can Improve Understanding of Molecular Behavior
August 29th 2025In Part 2 of this “Inside the Laboratory,” feature on George Shields, a professor of chemistry at Furman University and the founder and director of the Molecular Education and Research Consortium in Undergraduate Computational ChemistRY (MERCURY), Consortium, we discuss his research into computational approaches to improve our understanding of molecular behavior in both biochemistry and atmospheric chemistry and his work applying replica exchange molecular dynamics (REMD) for breast cancer drug design.
Smarter Spectroscopy With a New Machine Learning Approach to Estimate Prediction Uncertainty
August 27th 2025A new study demonstrates how a machine learning technique, quantile regression forest, can provide both accurate predictions and sample-specific uncertainty estimates from infrared spectroscopic data. The work was applied to soil and agricultural samples, highlighting its value for chemometric modeling.
Infrared Spectroscopy Emerges as Key Tool for Identifying Plant-Based Milk Alternatives
August 26th 2025A new study demonstrates that infrared spectroscopy combined with chemometric modeling offers a fast, cost-effective way to classify plant-based milk alternatives and detect compositional variability, particularly in almond beverages.
Earle K. Plyler: Setting the Standard in Infrared Spectroscopy
August 26th 2025This Icons of Spectroscopy Series article features Infrared pioneer Earle Keith Plyler (1897–1976), who transformed molecular spectroscopy—building precision techniques, reference data, and instruments that set enduring methods and standards at the National Bureau of Standards (NBS, now NIST). As a teacher and mentor, he established a generation of leaders in molecular spectroscopy.
Error Bars in Chemometrics: What Do They Really Mean?
August 25th 2025This tutorial contrasts classical analytical error propagation with modern Bayesian and resampling approaches, including bootstrapping and jackknifing. Uncertainty estimation in multivariate calibration remains an unsolved problem in spectroscopy, as traditional, Bayesian, and resampling approaches yield differing error bars for chemometric models like PLS and PCR, highlighting the need for deeper theoretical and practical solutions.
Advanced Spectroscopy Techniques Improve Microplastics Identification and Characterization
August 21st 2025Researchers from Brazil have developed an improved method combining infrared and Raman spectroscopic techniques to better identify and characterize microplastics. This integrated approach enhances accuracy in distinguishing various polymer types and provides refined spectral analysis crucial for environmental studies.
Raman Spectroscopy and Machine Learning Show Promise for PFAS Detection
August 21st 2025Raman spectroscopy, combined with computational modeling and machine learning, shows strong potential for distinguishing PFAS compounds, offering a promising new framework for environmental monitoring and contamination analysis.