AIMC Topic: Tandem Mass Spectrometry
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Multi-Pesticide Residue Analysis Method Designed for the Robot Experimenters.
Journal of agricultural and food chemistry
Dec 15, 2022
Robots replacing humans as the executioners is crucial work for intelligent multi-pesticide residue analysis to maximize reproducibility and throughput while minimizing the expertise required to perform the entire process. Traditional analysis method...
An automated online three-phase electro-extraction setup with machine-vision process monitoring hyphenated to LC-MS analysis.
Analytica chimica acta
Oct 21, 2022
Sample preparation is a labor-intensive and time-consuming procedure, especially for the bioanalysis of small-volume samples with low-abundant analytes. To minimize losses and dilution, sample preparation should ideally be hyphenated to downstream on...
Multi-Task Neural Networks and Molecular Fingerprints to Enhance Compound Identification from LC-MS/MS Data.
Molecules (Basel, Switzerland)
Sep 8, 2022
Mass spectrometry (MS) is widely used for the identification of chemical compounds by matching the experimentally acquired mass spectrum against a database of reference spectra. However, this approach suffers from a limited coverage of the existing d...
Deep Learning-Based Label-Free Surface-Enhanced Raman Scattering Screening and Recognition of Small-Molecule Binding Sites in Proteins.
Analytical chemistry
Aug 15, 2022
Identification of small-molecule binding sites in proteins is of great significance in analysis of protein function and drug design. Modified sites can be recognized via proteolytic cleavage followed by liquid chromatography-mass spectrometry (LC-MS)...
Determination of parabens in wastewater samples via robot-assisted dynamic single-drop microextraction and liquid chromatography-tandem mass spectrometry.
Electrophoresis
May 26, 2022
Dynamic single-drop microextraction (SDME) was automatized employing an Arduino-based lab-made Cartesian robot and implemented to determine parabens in wastewater samples in combination with liquid chromatography-tandem mass spectrometry. A dedicated...
Accurate Prediction of y Ions in Beam-Type Collision-Induced Dissociation Using Deep Learning.
Analytical chemistry
May 24, 2022
Peptide fragmentation spectra contain critical information for the identification of peptides by mass spectrometry. In this study, we developed an algorithm that more accurately predicts the high-intensity peaks among the peptide spectra. The trainin...
Prosit-TMT: Deep Learning Boosts Identification of TMT-Labeled Peptides.
Analytical chemistry
May 12, 2022
The prediction of fragment ion intensities and retention time of peptides has gained significant attention over the past few years. However, the progress shown in the accurate prediction of such properties focused primarily on unlabeled peptides. Tan...
Liquid chromatography-tandem mass spectrometry (LC-MS/MS) method for determination of free and total dabigatran in human plasma and its application to a pharmacokinetic study.
Drug development and industrial pharmacy
May 4, 2022
A high-performance liquid chromatography-tandem mass spectrometric method for the determination of free and total dabigatran in human plasma has been developed and validated using a stable labeled internal standard (IS) as dabigatran D. The extractio...
Deep Learning-Assisted Peak Curation for Large-Scale LC-MS Metabolomics.
Analytical chemistry
Mar 15, 2022
Available automated methods for peak detection in untargeted metabolomics suffer from poor precision. We present NeatMS, which uses machine learning based on a convoluted neural network to reduce the number and fraction of false peaks. NeatMS comes w...
MSSort-DIA: A deep learning classification tool of the peptide precursors quantified by OpenSWATH.
Journal of proteomics
Feb 26, 2022
OpenSWATH is an analysis toolkit commonly used for data independent acquisition (DIA). Although the output of OpenSWATH is controlled at 1% false discovery rate (FDR), the output report still contains many peptide precursors with low similarity fragm...
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