ABSTRACT Cnidii Fructus (CF) is a Chinese herbal medicine with bioactive immune properties and potential applications in treating ulcerative colitis (UC), but its well-defined bioactive constituents are understudied. The current study aimed to investigate CF's anti-UC bioactivity and elucidate its bioactive constituents via chromatographic analysis, in vitro/in vivo tests, and spectrum-effect analysis. Results showed 10 batches of CF inhibited the inflammatory response induced by lipopolysaccharide (LPS)–stimulated RAW 264.7 macrophages. High-performance liquid chromatography (HPLC) fingerprint profiles of the 10 batches were established, with 16 common peaks identified. Subsequently, 15 of these peaks (including eight reference-validated compounds) were characterized by ultraperformance liquid chromatography-quadrupole time-of-flight mass spectrometry (UPLC-Q/TOF-MS). Four anti-UC-related compounds were identified via spectrum-effect relationships, namely, diosmin, xanthotoxol, imperatorin, and osthole. Experimental verification confirmed these as key components potentially linked to alleviating inflammatory responses in UC. This study is the first to establish a spectrum-effect relationship for CF's anti-UC effects, identify its critical active constituents, and provide a scientific basis for CF quality control and UC therapeutic development.

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The integration of automated synthesis and machine learning (ML) is transforming analytical chemistry by enabling data-driven approaches to method development. Chromatographic column selection, a critical yet time-consuming step in separation science, stands to benefit substantially from such advances. Here,

Kombucha is a fermented beverage made from the addition of a symbiotic community of bacteria and yeast (SCOBY) to a sugary base tea. Despite the odors associated with kombucha, few studies have examined its chemical aroma profile. The mixture of volatile organic compounds (VOCs) from tea and its fermentation is typically examined using one-dimensional gas chromatography with time-of-flight mass spectrometry (GC-TOFMS). More complex samples benefit from the higher resolution and separation capacity of comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometry (GC×GC-TOFMS), which separates analytes based on their affinity for two distinct stationary phases. This study aimed to compare the efficacy of GC-TOFMS to GC×GC-TOFMS, to use VOC data to differentiate between kombucha products, and to establish an understanding of the VOCs originating from tea versus microorganisms. Samples were taken from 12 sources including two SCOBYs, one starter tea, and eight kombucha teas and analyzed using GC-TOFMS and GC×GC-TOFMS. GC-TOFMS detected 127 analytes across 15 compound classes while GC×GC-TOFMS detected 182 analytes across 17 compound classes. The enhanced separation power of GC×GC-TOFMS allowed for the resolution of coelutions that occurred in GC-TOFMS data. Statistical techniques including principal component analysis (PCA), principal coordinate analysis (PCoA), hierarchical cluster analysis (HCA), Fisher ratio, and fold change were applied to the VOC data. Locally produced products contained simple esters and acids while commercial brands contained terpenes and aromatic compounds. This work builds on the overall aim of linking VOC data from microbes and tea with the flavor profile of fermented foods as examined by advanced analytical techniques. Graphical abstract

**Abstract:** This paper introduces a novel framework for automated verification of high-dimensional chromatographic separations, a critical process in pharmaceutical development and chemical manufacturing. Current validation methods are often time-consuming, resource-intensive, and susceptible to human error, particularly when dealing with intricate separation profiles. Our approach, termed DeepCausalSep, leverages deep generative models (specifically, Variational Autoencoders – VAEs) to learn the underlying distributions of chromatographic data, coupled with causal inference techniques to identify and validate critical separation parameters.

chromatoPy enables reproducible chromatographic peak integration using a multi-Gaussian fitting algorithm Peak areas calculated using chromatoPy are comparable to manual integration with low inte...

The gas chromatographic method for inorganic bromide residues (based on conversion of bromide ion to 2-bromoethanol by reaction with ethylene oxide) was critically examined. It was observed that the method could be advantageously modified b...

The gas chromatographic method for inorganic bromide residues (based on conversion of bromide ion to 2-bromoethanol by reaction with ethylene oxide) was critically examined. It was observed that the method could be advantageously modified b...

CyreneTM (dihydrolevoglucosenone) is a biomass derived solvent, which has generated significant interest as an attractive green alternative to traditional dipolar aprotic solvents. However, as with ot...

Read the full story in LCGC International. A recent joint study by the University of Lyon (Villeurbanne, France) and the University of Texas at Arlington studied the chromatographic variations induced by replacing classical solvents with carbonate esters using simple reverse phase liquid chromatography (RPLC), hydrophilic interaction chromatography (HILIC), and normal phase liquid chromatography (NPLC) separations of model compounds. LCGC International spoke to Sakil Islam, one of the authors of the resulting paper.

How Restek's Biphenyl column changed chromatography