AIMC Topic: Tandem Mass Spectrometry

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Multienzyme deep learning models improve peptide de novo sequencing by mass spectrometry proteomics.

PLoS computational biology Jan 20, 2023
Generating and analyzing overlapping peptides through multienzymatic digestion is an efficient procedure for de novo protein using from bottom-up mass spectrometry (MS). Despite improved instrumentation and software, de novo MS data analysis remains ...
Peptides Peptide Hydrolases Deep Learning Antibodies, Monoclonal Sequence Analysis, Protein Proteomics Tandem Mass Spectrometry
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Fusion of Quality Evaluation Metrics and Convolutional Neural Network Representations for ROI Filtering in LC-MS.

Analytical chemistry Jan 4, 2023
Region of interest (ROI) extraction is a fundamental step in analyzing metabolomic datasets acquired by liquid chromatography-mass spectrometry (LC-MS). However, noises and backgrounds in LC-MS data often affect the quality of extracted ROIs. Therefo...
Gas Chromatography-Mass Spectrometry Neural Networks, Computer Algorithms Chromatography, Liquid Tandem Mass Spectrometry
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Improving SWATH-MS analysis by deep-learning.

Proteomics Jan 3, 2023
Data-independent acquisition (DIA) of tandem mass spectrometry spectra has emerged as a promising technology to improve coverage and quantification of proteins in complex mixtures. The success of DIA experiments is dependent on the quality of spectra...
Algorithms Proteins Tandem Mass Spectrometry Databases, Factual Deep Learning
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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...
Chromatography, Liquid Robotics Reproducibility of Results Food Contamination Pesticide Residues Chromatography, High Pressure Liquid Tandem Mass Spectrometry Humans
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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...
Solid Phase Extraction Indicator Dilution Techniques Propranolol Robotics Tandem Mass Spectrometry Chromatography, Liquid Humans
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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...
Databases, Factual Chromatography, Liquid Neural Networks, Computer Tandem Mass Spectrometry
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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)...
Peptides Binding Sites Deep Learning Proteins Spectrum Analysis, Raman Tandem Mass Spectrometry
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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...
Robotics Liquid Phase Microextraction Wastewater Reproducibility of Results Water Pollutants, Chemical Tandem Mass Spectrometry Chromatography, Liquid Parabens
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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...
Tandem Mass Spectrometry Ions Peptides Deep Learning Proteomics
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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...
Proteolysis Proteomics Tandem Mass Spectrometry Peptides Humans Deep Learning Infant, Newborn
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