The application of AI to analytical and separative sciences is a recent challenge that offers new perspectives in terms of data prediction. In this work, we report an AI-based software, named Chrompredict 1.0, which based on chromatographic data of a novel mesogenic crown ether stationary phase (CESP).
In untargeted metabolomics, identifying small molecules is difficult due to the large number of potential candidates, but techniques like liquid chromatography-mass spectrometry (LC-MS) and retention time (RT) prediction help narrow down options.
Recent advancements in artificial intelligence (AI) have improved RT prediction, especially with the availability of a large RT dataset, which has supported the application of deep learning models for better metabolite annotation.
This review outlines the progress in AI applications for RT prediction over the last five years, discussing available datasets, molecular representation challenges, and the effectiveness and remaining issues of AI in assisting small molecule structure identification.
In this study, a novel supramolecular composite, "photogels", was synthesized by mixing of cysteine-silver sol (CSS) and methylene blue (MB). A complex of modern physico-chemical methods of analysis such as viscosimetry, UV spectroscopy, dynamic and electrophoretic light scattering, scanning electron microscopy and energy-dispersive X-ray spectroscopy showed that MB molecules are uniformly localized mainly in the space between fibers of the gel-network formed by CSS particles. Molecules of the dye also bind with the surface of CSS particles by non-covalent interactions.
In this Correspondence, G. Siuzdak and colleagues present XCMS-METLIN, an extensive resource for metabolomics, lipidomics, and chemical analysis. [Image: see text]
Urine metabolomics based on ultra-performance liquid chromatography-quadrupole time-of-flight tandem mass spectrometry(UHPLC-Q-TOF-MS) was utilized to investigate the metabolic regulation mechanism of Tingli Dazao Xiefei Decoction(TLDZ) in rats with allergic asthma. SD male rats were divided into a normal group, a model group, a dexamethasone group, and a TLDZ group. The allergic asthma model was established by intraperitoneal injection of ovalbumin(OVA) to induce allergy, combined with atomization excitation.
