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Tandem Mass Spectrometry

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Enhancing Top-Down Proteomics Data Analysis by Combining Deconvolution Results through a Machine Learning Strategy.

Journal of the American Society for Mass Spectrometry
Top-down mass spectrometry (MS) is a powerful tool for the identification and comprehensive characterization of proteoforms arising from alternative splicing, sequence variation, and post-translational modifications. However, the complex data set gen...

Full-Spectrum Prediction of Peptides Tandem Mass Spectra using Deep Neural Network.

Analytical chemistry
The ability to predict tandem mass (MS/MS) spectra from peptide sequences can significantly enhance our understanding of the peptide fragmentation process and could improve peptide identification in proteomics. However, current approaches for predict...

Untargeted Metabolomics for Metabolic Diagnostic Screening with Automated Data Interpretation Using a Knowledge-Based Algorithm.

International journal of molecular sciences
Untargeted metabolomics may become a standard approach to address diagnostic requests, but, at present, data interpretation is very labor-intensive. To facilitate its implementation in metabolic diagnostic screening, we developed a method for automat...

Machine Learning Classifies Core and Outer Fucosylation of N-Glycoproteins Using Mass Spectrometry.

Scientific reports
Protein glycosylation is known to be involved in biological progresses such as cell recognition, growth, differentiation, and apoptosis. Fucosylation of glycoproteins plays an important role for structural stability and function of N-linked glycoprot...

Robotic automation of a UHPLC/MS-MS method profiling one-carbon metabolites, amino acids, and precursors in plasma.

Analytical biochemistry
Amino acids (AAs) and one-carbon (1-C) metabolism compounds are involved in a range of key metabolic pathways, and mediate numerous health and disease processes in the human body. Previous assays have quantified a limited selection of these compounds...

UPLC-ESI-MS/MS based identification and antioxidant, antibacterial, cytotoxic activities of aqueous extracts from storey onion (Allium cepa L. var. proliferum Regel).

Food research international (Ottawa, Ont.)
Storey onion (Allium cepa L. var. proliferum Regel) is a variety of onion commonly grown in northern China that has not been researched in detail. This study aimed to identify the chemical compositions of storey onion aqueous extracts by UPLC-ESI-MS/...

MS2CNN: predicting MS/MS spectrum based on protein sequence using deep convolutional neural networks.

BMC genomics
BACKGROUND: Tandem mass spectrometry allows biologists to identify and quantify protein samples in the form of digested peptide sequences. When performing peptide identification, spectral library search is more sensitive than traditional database sea...

Multiple Compounds Recognition from The Tandem Mass Spectral Data Using Convolutional Neural Network.

Molecules (Basel, Switzerland)
Mixtures analysis can provide more information than individual components. It is important to detect the different compounds in the real complex samples. However, mixtures are often disturbed by impurities and noise to influence the accuracy. Purific...

On-site testing of multiple drugs of abuse in urine by a miniature dual-LIT mass spectrometer.

Analytica chimica acta
There is an increasing need for rapid and on-site detection of emerging drugs of abuse. In this work, we developed a method using a miniature dual-LIT (linear ion trap) mass spectrometer recently developed with comprehensive tandem mass spectrometry ...

Chestnut shells (Italian cultivar "Marrone di Roccadaspide" PGI): Antioxidant activity and chemical investigation with in depth LC-HRMS/MS rationalization of tannins.

Food research international (Ottawa, Ont.)
In Italy a particularly valuable chestnut is "Marrone di Roccadaspide", a protected geographical indication (PGI) product, deriving from a Castanea sativa cultivar, typical of Salerno province in Campania region. As chestnut industrial processes yiel...