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iDIA-QC: AI-empowered data-independent acquisition mass spectrometry-based quality control
Published 2025-01-01“…Abstract Quality control (QC) in mass spectrometry (MS)-based proteomics is mainly based on data-dependent acquisition (DDA) analysis of standard samples. …”
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MLinvitroTox reloaded for high-throughput hazard-based prioritization of high-resolution mass spectrometry data
Published 2025-01-01“…Abstract MLinvitroTox is an automated Python pipeline developed for high-throughput hazard-driven prioritization of toxicologically relevant signals detected in complex environmental samples through high-resolution tandem mass spectrometry (HRMS/MS). MLinvitroTox is a machine learning (ML) framework comprising 490 independent XGBoost classifiers trained on molecular fingerprints from chemical structures and target-specific endpoints from the ToxCast/Tox21 invitroDBv4.1 database. …”
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Liquid Chromatography-Tandem Mass Spectrometry Analysis of Perfluorooctane Sulfonate and Perfluorooctanoic Acid in Fish Fillet Samples
Published 2012-01-01“…The method uses a simple liquid extraction by sonication, followed by a direct determination using liquid chromatography-tandem mass spectrometry (LC-MS/MS). The linearity of the instrumental response was good, with average regression coefficients of 0.9971 and 0.9979 for PFOS and PFOA, respectively, and the coefficients of variation (CV) of the method ranged from 8% to 20%. …”
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msiFlow: automated workflows for reproducible and scalable multimodal mass spectrometry imaging and microscopy data analysis
Published 2025-01-01“…Abstract Multimodal imaging by matrix-assisted laser desorption ionisation mass spectrometry imaging (MALDI MSI) and microscopy holds potential for understanding pathological mechanisms by mapping molecular signatures from the tissue microenvironment to specific cell populations. …”
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Detection and Characterization of the Metabolites of Ciwujianoside B in Rats Based on UPLC-Fusion Lumos Orbitrap Mass Spectrometry
Published 2024-01-01“…Specifically, we collected feces, urine, and plasma of rats after gavage with ciwujianoside B and identified 42 metabolites by UPLC-Fusion Lumos Orbitrap mass spectrometry. Finally, ciwujianoside B metabolism and hederasaponin B metabolism were compared, reaching the following conclusions: (i) more than 40 metabolites were identified in both, with the majority of metabolites identified in feces; (ii) the corresponding metabolic pathways in vivo were basically similar, including deglycosylation, acetylation, hydroxylation, glucuronidation, oxidation, and glycosylation; and (iii) deglycosylation was considered the main metabolic reaction, and its metabolites accounted for approximately 50% of all metabolites. …”
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Detection and Structural Characterization of Nucleophiles Trapped Reactive Metabolites of Limonin Using Liquid Chromatography-Mass Spectrometry
Published 2018-01-01“…Two different types of mass spectrometry, a hybrid quadrupole time-of-flight (Q-TOF) mass spectrometry and a LTQ velos Pro ion trap mass spectrometry, were employed to acquire structural information of nucleophile adducts of LIM. …”
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Using Protein Painting Mass Spectrometry to Define Ligand Receptor Interaction Sites for Acetylcholine Binding Protein
Published 2025-01-01“…Using the Aplysia californica acetylcholine binding protein (Ac-AChBP) as an established structural surrogate for human homopentameric α7 nAChRs, we describe an innovative protein painting mass spectrometry (MS) method that can be used to identify interaction sites for various ligands at the extracellular nAChR site. …”
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Determination of Levetiracetam in Human Plasma by Dispersive Liquid-Liquid Microextraction Followed by Gas Chromatography-Mass Spectrometry
Published 2016-01-01“…So this work presents a dispersive liquid-liquid microextraction method followed by gas chromatography-mass spectrometry (DLLME-GC-MS) for LEV quantification in human plasma. …”
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70
Fast Differential Analysis of Propolis Using Surface Desorption Atmospheric Pressure Chemical Ionization Mass Spectrometry
Published 2015-01-01“…Mass spectral fingerprints of 24 raw propolis samples, including 23 from China and one from the United States, were directly obtained using surface desorption atmospheric pressure chemical ionization mass spectrometry (SDAPCI-MS) without sample pretreatment. …”
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Simultaneous Determination of Malachite Green, Chloramphenicols, Sulfonamides, and Fluoroquinolones Residues in Fish by Liquid Chromatography-Mass Spectrometry
Published 2020-01-01“…A fast-analytical method using simplified extraction has been developed for the simultaneous determination of 42 compounds from 4 different classes of veterinary drugs (amphenicols, triphenylmethane, fluoroquinolones, and sulfonamides) in fish by reverse phase liquid chromatography-tandem mass spectrometry. The selection of extraction reagents was optimized using different types of microfiltration membrane, mobile phase, and LC column. …”
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freeQuant: A Mass Spectrometry Label-Free Quantification Software Tool for Complex Proteome Analysis
Published 2015-01-01“…Study of complex proteome brings forward higher request for the quantification method using mass spectrometry technology. In this paper, we present a mass spectrometry label-free quantification tool for complex proteomes, called freeQuant, which integrated quantification with functional analysis effectively. freeQuant consists of two well-integrated modules: label-free quantification and functional analysis with biomedical knowledge. freeQuant supports label-free quantitative analysis which makes full use of tandem mass spectrometry (MS/MS) spectral count, protein sequence length, shared peptides, and ion intensity. …”
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Ultra High-Mass Resolution Paper Spray by Fourier Transform Ion Cyclotron Resonance Mass Spectrometry
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Characterization of the Active Ingredient and Prediction of the Potential Mechanism of Dahuoluo Pill via Mass Spectrometry with the Network Pharmacology Method
Published 2023-01-01“…Hence, we analysed the chemical components of DHLP and the DHLP components absorbed in blood by using ultraperformance liquid chromatography-Q-exactive-orbitrap-mass spectrometry. We then used network pharmacology to predict the underlying mechanisms by which DHLP ameliorates rheumatoid arthritis. …”
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Liquid Chromatography/Quadrupole Time-of-Flight Mass Spectrometry for Identification of In Vitro and In Vivo Metabolites of Bornyl Gallate in Rats
Published 2013-01-01“…This work was designed to elucidate the metabolic profile of BG through analyzing its metabolites in vitro and in vivo by a chromatographic separation coupled with a mass spectrometry. The metabolites of BG were characterized from the rat liver microsome incubation solution, as well as rat urine and plasma after oral administration. …”
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Analysis of Alphalactalbumin and Betalactoglobulin from the Rehydration of Bovine Colostrum Powder Using Cloud Point Extraction and Mass Spectrometry
Published 2012-01-01“…The results had been effectively confirmed by the characterization with matrix-assisted laser desorption ionization time of flight mass spectrometry (MALDI-TOF MS).…”
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Quantification of Rhodojaponin II and Rhodojaponin III in Rat Plasma by Ultra-Performance Liquid Chromatography-Tandem Mass Spectrometry
Published 2024-01-01“…An ultra-performance liquid chromatography-tandem mass spectrometry (UPLC-MS/MS) method was developed to determine the concentrations of Rhodojaponin II and Rhodojaponin III in rat plasma, and their pharmacokinetic profiles were investigated. …”
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