AIMC Topic: Mass Spectrometry
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Mass-Spec, Cryo-EM and AI join forces for a close look at the transporter complex in cilia.
The EMBO journal
Dec 15, 2022
The intraflagellar transport (IFT) complex transports components between the cytoplasm and the ciliary tip. Two studies now report on the atomic structure of IFT-B, the core of IFT, using cutting-edge technology, such as cross-linking mass spectromet...
MZA: A Data Conversion Tool to Facilitate Software Development and Artificial Intelligence Research in Multidimensional Mass Spectrometry.
Journal of proteome research
Nov 22, 2022
Modern mass spectrometry-based workflows employing hybrid instrumentation and orthogonal separations collect multidimensional data, potentially allowing deeper understanding in omics studies through adoption of artificial intelligence methods. Howeve...
Development of Liquid Chromatographic Retention Index Based on Cocamide Diethanolamine Homologous Series (C()-DEA).
Analytical chemistry
Nov 8, 2022
There is a growing need for indexing and harmonizing retention time (tR) data in liquid chromatography derived under different conditions to aid in the identification of compounds in high resolution mass spectrometry (HRMS) based suspect and nontarge...
Combining mass spectrometry and machine learning to discover bioactive peptides.
Nature communications
Oct 20, 2022
Peptides play important roles in regulating biological processes and form the basis of a multiplicity of therapeutic drugs. To date, only about 300 peptides in human have confirmed bioactivity, although tens of thousands have been reported in the lit...
Multivariate versus machine learning-based classification of rapid evaporative Ionisation mass spectrometry spectra towards industry based large-scale fish speciation.
Food chemistry
Oct 17, 2022
Detection and prevention of fish food fraud are of ever-increasing importance, prompting the need for rapid, high-throughput fish speciation techniques. Rapid Evaporative Ionisation Mass Spectrometry (REIMS) has quickly established itself as a powerf...
Emerging Computational Methods in Mass Spectrometry Imaging.
Advanced science (Weinheim, Baden-Wurttemberg, Germany)
Oct 17, 2022
Mass spectrometry imaging (MSI) is a powerful analytical technique that generates maps of hundreds of molecules in biological samples with high sensitivity and molecular specificity. Advanced MSI platforms with capability of high-spatial resolution a...
Image classification combined with faster R-CNN for the peak detection of complex components and their metabolites in untargeted LC-HRMS data.
Analytica chimica acta
Jul 21, 2022
Peak detection of untargeted liquid chromatography-high resolution mass spectrometry (LC-HRMS) data is a key step to identify the metabolic status of the drugable chemicals and extracts from functional foods or herbs. Nevertheless, the existing appro...
Identification of Nonvolatile Migrates from Food Contact Materials Using Ion Mobility-High-Resolution Mass Spectrometry and in Silico Prediction Tools.
Journal of agricultural and food chemistry
Jul 20, 2022
The identification of migrates from food contact materials (FCMs) is challenging due to the complex matrices and limited availability of commercial standards. The use of machine-learning-based prediction tools can help in the identification of such c...
Machine learning-assisted non-target analysis of a highly complex mixture of possible toxic unsymmetrical dimethylhydrazine transformation products with chromatography-mass spectrometry.
Chemosphere
Jul 18, 2022
Unsymmetrical dimethylhydrazine (UDMH) is a toxic and environmentally hostile compound that was massively introduced to the environment during previous decades due to its use in the space and rocket industry. The compound forms multiple transformatio...
High-Throughput Measurement and Machine Learning-Based Prediction of Collision Cross Sections for Drugs and Drug Metabolites.
Journal of the American Society for Mass Spectrometry
May 11, 2022
Drug metabolite identification is a bottleneck of drug metabolism studies due to the need for time-consuming chromatographic separation and structural confirmation. Ion mobility-mass spectrometry (IM-MS), on the other hand, separates analytes on a ra...
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