A micro-flow liquid chromatography coupled with Q-Orbitrap high-resolution mass spectrometry (micro-flow LC-HRMS) method was developed for multiresidu…

HuoXueJieGu decoction is a compound traditional Chinese medicine comprising over 10 distinct herbal ingredients. Clinically utilized for managing rheumatoid arthritis and other rheumatic conditions, ...

Proteoforms represent the many final protein products that can be generated by a protein-coding gene. A key source of proteomic variation is alternative splicing (AS), with at least 90% of human gene...

Microdroplet digestion of proteins, including monoclonal antibodies (mAbs), has gained increasing attention for its potential in rapid protein structural characterization. In this study, we developed ...

The development of a rapid analytical method for distinguishing chiral sulfur-containing compounds is essential due to the significant differences in biological activity exhibited by different enantio...

The increasing global demand for hemp seed oil (HSO) necessitates robust analytical methods to monitor pesticide residues and ensure compliance with increasingly stringent international regulations. T...

This study presents a comprehensive analytical framework combining targeted and non-targeted screening for pollutant residues in honey using liquid chromatography-quadrupole-Orbitrap high-resolution m...

Despite their apparent relevance to Riesling wine aroma, volatile polyfunctional thiols remain understudied. This work profiles thiols in a collection of Riesling wines through analytical and sensory approaches. Heart-cutting multidimensional gas chromatography mass spectrometry/olfactometry screening revealed 13 odorous zones of high sensorial relevance, with four thiols unequivocally identified as 3-sulfanylhexan-1-ol, ethyl 3-sulfanylpropionate, ethyl 2-sulfanylpropionate, and trans-2-methyl-3-tetrahydrofuranthiol. Five additional candidate thiols with corresponding odorous zones were confirmed by ultrahigh-performance liquid chromatography quadrupole Orbitrap high-resolution mass spectrometry (UHPLC Orbitrap HRMS). UHPLC Orbitrap HRMS also allowed the quantitation of 12 thiols, as well as the detection of two new monoterpenoid thiols, 1-p-menthene-8-thiol and trans-p-menthane-3-one-8-thiol, in Vitis vinifera wine for the first time. Their odor detection thresholds in model wine were determined as 0.076 and 22.9 ng/L, respectively. Further sensory evaluations demonstrated the contributions to “peachy” and “tropical” notes in Riesling wine through a combination of 3-sulfanylhexan-1-ol and 3-sulfanylheptan-1-ol.

Metabolite metadata enrichment remains a significant challenge in metabolomics due to the limitations of static databases, incomplete metabolite coverage, and the labor-intensive nature of manual verification. Here, we present MetaboliteAnnotator, an R Shiny-based application for AI-assisted metabolite name harmonization and metadata enrichment. MetaboliteAnnotator implements a hierarchical procedure, including preprocessing of input metabolite names, matching against a curated local resource (covering information on ∼640,000 metabolites names), PubChem-based real-time retrieval, and AI-assisted matching for ambiguous compounds, followed by real-time integration of KEGG, CTD, Reactome, and ChEBI. Compared with MetaboAnalyst 6.0 and MetaboliteIDmapping, MetaboliteAnnotator achieved significantly higher name hit rates across all six MetaboLights data sets 93.2% in positive mode (4021/4314 names) and 93.5% in negative mode (2344/2510 names). MetaboliteAnnotator outputs standardized identifiers (e.g., InChIKey, PubChem CID), endogenous/exogenous information, pathway mappings, and metabolite-gene/phenotype associations for downstream biological interpretation.

High-resolution mass spectrometry (HRMS) is a cornerstone technology to dereplicate small molecules by comparing their MS spectral data to references in extensive chemical databases. However, most exi...

Areca nut (Areca catechu L.) is a widely consumed food and medicinal plant with both nutritional value and documented health risks. To comprehensively…

Coccidiostats are veterinary drugs commonly used in poultry livestock to treat and prevent coccidiosis, a severe and widespread parasitic infections i…

Peptide hormone-based weight-loss therapeutics have gained increasing attention, driven amongst other reasons, by the clinical and commercial success …

Loss of function (LoF) of the ATP13A2 protein, a polyamines transporter, has been linked to lysosomal and mitochondrial dysfunctions that play an impo…

In this study, we addressed the longstanding challenge of elucidating the complex material basis of traditional Chinese medicine (TCM) formulas by establishing an integrated, multi-platform UHPLC-QTO...

Rationale Diamonds are generally considered to be metasomatic minerals originating from the Earth's mantle. They formed through the interaction of carbon-bearing fluids or melts with the surrounding...

Background Tris(2-carboxyethyl)phosphine (TCEP) is a commonly used laboratory reagent for the purposes of reducing disulfide bonds. TCEP is often preferred over alternative reducing reagents, such a...

The effectiveness of L-asparaginase and therefore the effectiveness of acute lymphoblastic leukemia treatment will be understood by determining the substrates of the enzyme, L-asparagine and L-glutam...

Antibiotics, their transformation products (TPs), and antibiotic resistance genes (ARGs) pose a major environmental threat, yet the influence of TPs o…

Four new dichapetalin hybrid triterpenoids, namely phyllanfranchins A–D (1–4), were obtained from the aerial part of Phyllanthus franchetianus H. L'ev…

Accurate postmortem interval (PMI) estimation remains a major challenge in forensic science due to the influence of biological, environmental, and cir…

Baby skincare products are extensively used on infant skin, yet their contamination with plastic additives (PAs) remains poorly understood. This study…

Abstract. Machine learning offers a promising path to annotating the large number of unidentified MS/MS spectra in metabolomics, addressing the limited cov

Limited proteolysis coupled to mass spectrometry (LiP-MS) probes protein conformational dynamics, but interpretation of LiP-MS data is complicated by heterogeneous proteolytic cleavage patterns and mi...

Sulfur mustard (HD) undergoes elimination reactions in environmental and decontamination scenarios, generating diagnostic unsaturated degradation products including 2-hydroxyethyl-vinyl sulfide (2-HVS...