News
A Novel Machine Learning Method for Predicting Retention Time of Small Molecule Pharmaceutical Compounds Across Reversed-phase HPLC Columns | LCGC International
2+ day, 8+ hour ago What specific challenges or unmet needs in pharmaceutical chromatography inspired you to embark on this research project (1)? Why was it important to move beyond traditional single-column quantitative structure retention relationship (QSRR) models for retention time prediction, especially in the context…...
Decoding Extraterrestrial Organics: GC×GC-HR-TOF-MS and Machine Learning Differentiate Abiotic and Biotic Signatures | LCGC International
3+ week, 2+ day ago Georgia Tech and NASA used advanced chromatography and a new computational tool to compare organic compounds in meteorite and terrestrial rock samples. "Determining whether organic molecules in planetary samples originate from biological or nonbiological processes," the authors wrote in their…...
The Future of Chromatography: AI, Data Quality, and Paradigm Shifts | LCGC International
2+ mon, 1+ week ago Artificial intelligence and machine learning have the potential to reshape the scientific landscape. Yet, as the International Women in Chromatography founders stress, these advances must be grounded in uncompromising data quality and rigorous quality control to ensure reliable, transformative science....
Predicting Wine Ratings Using GC–MS: A Data-Driven Approach
5+ mon, 5+ day ago Research conducted at the University of Copenhagen (Denmark) investigated the relationship between chemical composition and consumer liking, using Vivino ratings as quality endpoints. This crowd-sourced data provides a unique viewpoint concerning wine quality. Through the platform, visitors can discover wines…...
Rethinking Chromatography Workflows with AI and Machine Learning
8+ mon, 2+ week ago Interest in applying artificial intelligence (AI) and machine learning (ML) to chromatography is greater than ever. In this article, we discuss data-related barriers to accomplishing this goal and how rethinking chromatography data systems can overcome them. Excitement about using artificial intelligence…...
Improving LC Method Development Using Machine Learning
9+ mon, 3+ day ago Vrije Universiteit Brussel researchers led efforts to improve deep reinforcement learning (RL) for liquid chromatography (LC) method development. Their findings were published in the Journal of Chromatography A (1). Further improvements could be obtained by optimizing the most relevant hyperparameters further, using…...
Improved Machine Learning Workflow for Predicting Oligonucleotide Separation
9+ mon, 6+ day ago A research group has developed an improved workflow for constructing machine learning (ML) models in oligonucleotide separation. A team of scientists from the Department of Engineering and Chemical Sciences and the Department of Mathematics and Computer Science at Karlstad University, Sweden,…...
Using Machine Learning During Process Chromatography Operations
10+ mon, 4+ week ago Scientists from the Indian Institute of Technology Delhi in New Delhi, India, created a new machine learning (ML)-based tool for process verification during process chromatography unit operations. Their processes were published in the Journal of Chromatography A (1). Though this study…...