AIMC Topic: Tandem Mass Spectrometry
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Pharmacokinetics of Eltrombopag in Healthy Chinese Subjects and Effect of Sex and Genetic Polymorphism on its Pharmacokinetic and Pharmacodynamic Variability.
European journal of drug metabolism and pharmacokinetics
Mar 29, 2021
BACKGROUND AND OBJECTIVE: Eltrombopag is the first oral, small-molecule, non-peptide thrombopoietin receptor agonist for the treatment of idiopathic thrombocytopenic purpura. This study investigated the pharmacokinetics of eltrombopag in healthy Chin...
Machine Learning Identifies Metabolic Signatures that Predict the Risk of Recurrent Angina in Remitted Patients after Percutaneous Coronary Intervention: A Multicenter Prospective Cohort Study.
Advanced science (Weinheim, Baden-Wurttemberg, Germany)
Mar 8, 2021
Recurrent angina (RA) after percutaneous coronary intervention (PCI) has few known risk factors, hampering the identification of high-risk populations. In this multicenter study, plasma samples are collected from patients with stable angina after PCI...
Deep learning the collisional cross sections of the peptide universe from a million experimental values.
Nature communications
Feb 19, 2021
The size and shape of peptide ions in the gas phase are an under-explored dimension for mass spectrometry-based proteomics. To investigate the nature and utility of the peptide collisional cross section (CCS) space, we measure more than a million dat...
Semi-supervised learning for somatic variant calling and peptide identification in personalized cancer immunotherapy.
BMC bioinformatics
Dec 30, 2020
BACKGROUND: Personalized cancer vaccines are emerging as one of the most promising approaches to immunotherapy of advanced cancers. However, only a small proportion of the neoepitopes generated by somatic DNA mutations in cancer cells lead to tumor r...
Simultaneous determination and quantitation of hypolipidemic drugs in fingerprints by UPLC-Q-TRAP/MS.
Journal of chromatography. B, Analytical technologies in the biomedical and life sciences
Dec 16, 2020
An ultra-performance liquid chromatography tandem triple quadrupole compound linear ion trap mass spectrometry (UPLC-Q-TRAP/MS) method was developed and validated for the detection of hypolipidemic drugs in fingerprints. 13 hypolipidemic drugs were w...
Towards compound identification of synthetic opioids in nontargeted screening using machine learning techniques.
Drug testing and analysis
Dec 9, 2020
The constant evolution of the illicit drug market makes the identification of unknown compounds problematic. Obtaining certified reference materials for a broad array of new analogues can be difficult and cost prohibitive. Machine learning provides a...
Deep learning embedder method and tool for mass spectra similarity search.
Journal of proteomics
Dec 8, 2020
Spectral similarity calculation is widely used in protein identification tools and mass spectra clustering algorithms while comparing theoretical or experimental spectra. The performance of the spectral similarity calculation plays an important role ...
Free amino acids in African indigenous vegetables: Analysis with improved hydrophilic interaction ultra-high performance liquid chromatography tandem mass spectrometry and interactive machine learning.
Journal of chromatography. A
Dec 5, 2020
A hydrophilic interaction (HILIC) ultra-high performance liquid chromatography (UHPLC) with triple quadrupole tandem mass spectrometry (MS/MS) method was developed and validated for the quantification of 21 free amino acids (AAs). Compared to publish...
Development of LC-MS/MS determination method and backpropagation artificial neural networks pharmacokinetic model of febuxostat in healthy subjects.
Journal of clinical pharmacy and therapeutics
Nov 17, 2020
WHAT IS KNOWN AND OBJECTIVE: Febuxostat is a well-known drug for treating hyperuricemia and gout. The published methods for determination of febuxostat in human plasma might be unsuitable for high-throughput determination and widespread application. ...
Deep Learning in Proteomics.
Proteomics
Oct 30, 2020
Proteomics, the study of all the proteins in biological systems, is becoming a data-rich science. Protein sequences and structures are comprehensively catalogued in online databases. With recent advancements in tandem mass spectrometry (MS) technolog...
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