AIMC Topic: Mass Spectrometry

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Retention time prediction for small samples based on integrating molecular representations and adaptive network.

Journal of chromatography. B, Analytical technologies in the biomedical and life sciences
Retention time (RT) can provide orthogonal information different from that of mass spectrometry and contribute to identifying compounds. Many machine learning methods have been developed and applied to RT prediction. In application, the training data...

Data-Driven and Machine Learning-Based Framework for Image-Guided Single-Cell Mass Spectrometry.

Journal of proteome research
Improved throughput of analysis and lowered limits of detection have allowed single-cell chemical analysis to go beyond the detection of a few molecules in such volume-limited samples, enabling researchers to characterize different functional states ...

Deep learning-based method for automatic resolution of gas chromatography-mass spectrometry data from complex samples.

Journal of chromatography. A
Modern gas chromatography-mass spectrometry (GC-MS) is the workhorse for the high-throughput profiling of volatile compounds in complex samples. It can produce a considerable amount of two-dimensional data, and automatic methods are required to disti...

Hepatoprotective Activity of Lignin-Derived Polyphenols Dereplicated Using High-Resolution Mass Spectrometry, In Vivo Experiments, and Deep Learning.

International journal of molecular sciences
Chronic liver diseases affect more than 1 billion people worldwide and represent one of the main public health issues. Nonalcoholic fatty liver disease (NAFLD) accounts for the majority of mortal cases, while there is no currently approved therapeuti...

Mass-Spec, Cryo-EM and AI join forces for a close look at the transporter complex in cilia.

The EMBO journal
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
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
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
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
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)
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...