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BioMassSpec
@realbiomassspec.bsky.social
Dietrich Volmer · Research in analytical chemistry, mass spec and metabolomics · Editor-in-Chief of Anal. Sci. Adv. & Rapid Commun. Mass Spectrom · Views are my own

Humboldt University · Berlin · 🇨🇦🇩🇪 · volmerlab.de
Coupling micro-flow liquid chromatography with Q-Orbitrap high-resolution mass spectrometry for greener, comprehensive pesticide residue analysis in fruits and vegetables #FoodChem www.sciencedirect.com/science/arti...
Coupling micro-flow liquid chromatography with Q-Orbitrap high-resolution mass spectrometry for greener, comprehensive pesticide residue analysis in fruits and vegetables
A micro-flow liquid chromatography coupled with Q-Orbitrap high-resolution mass spectrometry (micro-flow LC-HRMS) method was developed for multiresidu…
www.sciencedirect.com
February 16, 2026 at 3:33 PM
Simultaneous Determination of HuoXueJieGu Decoction Chemical Composition, Plasma Components, and Tissue Distribution by Ultra‐High‐Performance Liquid Chromatography‐Quadrupole‐Orbitrap Mass Spectrometry #SSCplus analyticalsciencejournals.onlinelibrary.wiley.com/doi/10.1002/...
Simultaneous Determination of HuoXueJieGu Decoction Chemical Composition, Plasma Components, and Tissue Distribution by Ultra‐High‐Performance Liquid Chromatography‐Quadrupole‐Orbitrap Mass Spectrometry
HuoXueJieGu decoction is a compound traditional Chinese medicine comprising over 10 distinct herbal ingredients. Clinically utilized for managing rheumatoid arthritis and other rheumatic conditions, ...
analyticalsciencejournals.onlinelibrary.wiley.com
February 16, 2026 at 3:26 PM
Rapid Antibody Structural Characterization and Quantification via Microdroplet Trypsin Digestion #JASMS pubs.acs.org/doi/10.1021/...
Rapid Antibody Structural Characterization and Quantification via Microdroplet Trypsin Digestion
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 ...
pubs.acs.org
February 16, 2026 at 2:50 PM
Rapid differentiation of D/L-homocysteine, D/L-homocystine, and S-allyl-D/L-cysteine using ion mobility-mass spectrometry #ABC link.springer.com/article/10.1...
Rapid differentiation of D/L-homocysteine, D/L-homocystine, and S-allyl-D/L-cysteine using ion mobility-mass spectrometry - Analytical and Bioanalytical Chemistry
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...
link.springer.com
February 16, 2026 at 12:09 PM
Reliable LC-MS/MS method integrated with a linear retention index approach for multiresidue pesticide analysis in hemp seed oil #ABC link.springer.com/article/10.1...
Reliable LC-MS/MS method integrated with a linear retention index approach for multiresidue pesticide analysis in hemp seed oil - Analytical and Bioanalytical Chemistry
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...
link.springer.com
February 16, 2026 at 12:09 PM
Comprehensive pollutant screening in honey using integrated targeted and non-targeted LC-Q-Orbitrap HRMS #ABC link.springer.com/article/10.1...
Comprehensive pollutant screening in honey using integrated targeted and non-targeted LC-Q-Orbitrap HRMS - Analytical and Bioanalytical Chemistry
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...
link.springer.com
February 16, 2026 at 12:08 PM
Molecular and Sensory Fingerprints of Volatile Polyfunctional Thiols in Riesling Wines #JAFC #MassSpec pubs.acs.org/doi/10.1021/...
Molecular and Sensory Fingerprints of Volatile Polyfunctional Thiols in Riesling Wines
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.
pubs.acs.org
February 16, 2026 at 12:06 PM
MetaboliteAnnotator: AI-Assisted Name Harmonization and Metadata Enrichment Tool for Metabolomics #JProteomeRes pubs.acs.org/doi/10.1021/...
MetaboliteAnnotator: AI-Assisted Name Harmonization and Metadata Enrichment Tool for Metabolomics
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.
pubs.acs.org
February 16, 2026 at 12:05 PM
OctoChemDB: An Aggregated Database for Small Molecule Identification Using High-Resolution MS Data #AC pubs.acs.org/doi/10.1021/...
OctoChemDB: An Aggregated Database for Small Molecule Identification Using High-Resolution MS Data
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...
pubs.acs.org
February 16, 2026 at 12:03 PM
Unraveling the chemical complexity of Areca catechu by combining pH-dependent SPE-2D LC-HRMS and mass spectrometry imaging #FoodChem www.sciencedirect.com/science/arti...
Unraveling the chemical complexity of Areca catechu by combining pH-dependent SPE-2D LC-HRMS and mass spectrometry imaging
Areca nut (Areca catechu L.) is a widely consumed food and medicinal plant with both nutritional value and documented health risks. To comprehensively…
www.sciencedirect.com
February 14, 2026 at 8:02 PM
A Qualitative Screening Method for 17 Coccidiostats in Eggs and Animal Muscle by QuEChERS–UPLC–MS/MS validated according to Regulation (EU) 2021/808 #JChromA www.sciencedirect.com/science/arti...
A Qualitative Screening Method for 17 Coccidiostats in Eggs and Animal Muscle by QuEChERS–UPLC–MS/MS validated according to Regulation (EU) 2021/808
Coccidiostats are veterinary drugs commonly used in poultry livestock to treat and prevent coccidiosis, a severe and widespread parasitic infections i…
www.sciencedirect.com
February 14, 2026 at 8:00 PM
In vitro Metabolic Profiling of Weight-Loss-Inducing Amylin Receptor Agonists in the Context of Preventive Doping Research #JPBA #MassSpec www.sciencedirect.com/science/arti...
In vitro Metabolic Profiling of Weight-Loss-Inducing Amylin Receptor Agonists in the Context of Preventive Doping Research
Peptide hormone-based weight-loss therapeutics have gained increasing attention, driven amongst other reasons, by the clinical and commercial success …
www.sciencedirect.com
February 14, 2026 at 7:59 PM
Development and validation of a robust UPLC-MS/MS method for the analysis of polyamines in cells, biofluids and tissues #JPBA www.sciencedirect.com/science/arti...
Development and validation of a robust UPLC-MS/MS method for the analysis of polyamines in cells, biofluids and tissues
Loss of function (LoF) of the ATP13A2 protein, a polyamines transporter, has been linked to lysosomal and mitochondrial dysfunctions that play an impo…
www.sciencedirect.com
February 14, 2026 at 7:58 PM
Characterization of Chemical Components and Metabolites in Tongqiao Huoxue Decoction Based on UHPLC‐QTOF MSE Technology and Multi Level Intelligent Platform #JSS analyticalsciencejournals.onlinelibrary.wiley.com/doi/10.1002/...
Characterization of Chemical Components and Metabolites in Tongqiao Huoxue Decoction Based on UHPLC‐QTOF MSE Technology and Multi Level Intelligent Platform
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...
analyticalsciencejournals.onlinelibrary.wiley.com
February 14, 2026 at 7:52 PM
Nontarget screening uncovers the overlooked impact of antibiotic transformation products on riverine resistomes #JHazardMater #MassSpec www.sciencedirect.com/science/arti...
Nontarget screening uncovers the overlooked impact of antibiotic transformation products on riverine resistomes
Antibiotics, their transformation products (TPs), and antibiotic resistance genes (ARGs) pose a major environmental threat, yet the influence of TPs o…
www.sciencedirect.com
February 14, 2026 at 7:48 PM
UPLC-Q-TOF-MS/MS guided isolation of phyllanfranchins A–D, two pairs of undescribed cytotoxic dichapetalin hybrid triterpenoid epimers from Phyllanthus franchetianus #BioorgChem www.sciencedirect.com/science/arti...
UPLC-Q-TOF-MS/MS guided isolation of phyllanfranchins A–D, two pairs of undescribed cytotoxic dichapetalin hybrid triterpenoid epimers from Phyllanthus franchetianus
Four new dichapetalin hybrid triterpenoids, namely phyllanfranchins A–D (1–4), were obtained from the aerial part of Phyllanthus franchetianus H. L'ev…
www.sciencedirect.com
February 14, 2026 at 7:47 PM
Mass spectrometry–based proteomic approaches for postmortem interval estimation: A systematic review #JFLM www.sciencedirect.com/science/arti...
Mass spectrometry–based proteomic approaches for postmortem interval estimation: A systematic review
Accurate postmortem interval (PMI) estimation remains a major challenge in forensic science due to the influence of biological, environmental, and cir…
www.sciencedirect.com
February 14, 2026 at 7:46 PM
ChemEmbed: a deep learning framework for metabolite identification using enhanced MS/MS data and multidimensional molecular embeddings #BriefBioinform academic.oup.com/bib/article/...
ChemEmbed: a deep learning framework for metabolite identification using enhanced MS/MS data and multidimensional molecular embeddings
Abstract. Machine learning offers a promising path to annotating the large number of unidentified MS/MS spectra in metabolomics, addressing the limited cov
academic.oup.com
February 14, 2026 at 7:45 PM
A simple derivatization for sensitive LC-ESI-MS detection of unsaturated sulfur mustard degradation products #ABC link.springer.com/article/10.1...
A simple derivatization for sensitive LC-ESI-MS detection of unsaturated sulfur mustard degradation products - Analytical and Bioanalytical Chemistry
Sulfur mustard (HD) undergoes elimination reactions in environmental and decontamination scenarios, generating diagnostic unsaturated degradation products including 2-hydroxyethyl-vinyl sulfide (2-HVS...
link.springer.com
February 14, 2026 at 12:10 PM