The first step in bottom-up proteomics is the assignment of measured fragmentation mass spectra to peptide sequences, also known as peptide spectrum matches. In recent years novel algorithms have pushed the assignment to new heights; unfortunately, d...
Quality control (QC) in mass spectrometry (MS)-based proteomics is mainly based on data-dependent acquisition (DDA) analysis of standard samples. Here, we collect 2754 files acquired by data independent acquisition (DIA) and paired 2638 DDA files fro...
The comprehensive identification of peaks in untargeted lipidomics using LC-MS/MS remains a significant challenge. Confidence in lipid annotation can be greatly improved by integrating a highly accurate machine learning-based retention time predictio...
With the growing global challenge of drug abuse, there is an urgent need for rapid, accurate, and cost-effective drug detection methods. This study introduces an innovative approach to drug abuse screening by quickly detecting ephedrine (EPH) in tear...
OBJECTIVE: This study aims to investigate the exosome-derived metabolomics profiles in systemic lupus erythematosus (SLE), identify differential metabolites, and analyze their potential as diagnostic markers for SLE and lupus nephritis (LN).
Iodinated disinfection byproducts (I-DBPs) pose significant health concerns due to their high toxicity. Current approaches to recognize unknown I-DBPs in mass spectrometry (MS) analysis rely on negative ionization mode, in which the characteristic I ...
Meningioma, the most prevalent brain tumor, poses significant challenges due to its unclear transition from low-grade to aggressive forms, with limited knowledge about grade-specific markers. We have utilized vibrational spectroscopic techniques such...
The rediscovery of known drug classes represents a major challenge in natural products drug discovery. Compound rediscovery inhibits the ability of researchers to explore novel natural products and wastes significant amounts of time and resources. Th...
Doping control screening analyses usually involve visual inspection of extracted ion chromatograms (EIC) by a trained analytical chemist, followed by further investigations if needed. This task is both highly repetitive and time-consuming, given the ...
Esophagitis is a frequent, but at the molecular level poorly characterized condition with diverse underlying etiologies and treatments. Correct diagnosis can be challenging due to partially overlapping histological features. By proteomic profiling of...