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Algorithmic Learning for Auto-deconvolution of GC-MS Data to Enable Molecular Networking within GNPS

Alexander A. Aksenov Ivan Laponogov Zheng Zhang Sophie LF Doran Ilaria Belluomo Dennis Veselkov Wout Bittremieux Louis Felix Nothias Mélissa Nothias-Esposito Katherine N. Maloney Biswapriya B. Misra Alexey V. Melnik Kenneth L. Jones, II Kathleen Dorrestein Morgan Panitchpakdi Madeleine Ernst Justin J.J. van der Hooft Mabel Gonzalez Chiara Carazzone Adolfo Amézquita Chris Callewaert James Morton Robert Quinn Amina Bouslimani Andrea Albarracín Orio Daniel Petras Andrea M. Smania Sneha P. Couvillion Meagan C. Burnet Carrie D. Nicora Erika Zink Thomas O. Metz Viatcheslav Artaev Elizabeth Humston-Fulmer Rachel Gregor Michael M. Meijler Itzhak Mizrahi Stav Eyal Brooke Anderson Rachel Dutton Raphaël Lugan Pauline Le Boulch Yann Guitton Stephanie Prevost Audrey Poirier Gaud Dervilly Bruno Le Bizec Aaron Fait Noga Sikron Persi Chao Song Kelem Gashu Roxana Coras Monica Guma Julia Manasson Jose U. Scher Dinesh Barupal Saleh Alseekh Alisdair Fernie Reza Mirnezami Vasilis Vasiliou Robin Schmid Roman S. Borisov Larisa N. Kulikova Rob Knight Mingxun Wang George B Hanna Pieter C. Dorrestein Kirill Veselkov

biorxiv, 2020-1-14

https://doi.org/10.1101/2020.01.13.905091

Gaud Dervilly-Pinel

Dervilly-Pinel Gaud / Pinel Gaud

ORCID: 0000-0002-1867-0008

https://www.researchgate.net/profile/Gaud_Pinel

Hydrophilic interaction (HILIC) and reverse phase liquid chromatography (RPLC)–high resolution MS for characterizing lipids profile disruption in serum of anabolic implanted bovines 10.1007/s11306-015-0847-y

Measurement of phthalates diesters in food using gas chromatography-tandem mass spectrometry 10.1016/j.foodchem.2015.09.045

Analysis of glucuronide and sulfate steroids in urine by ultra-high-performance supercritical-fluid chromatography hyphenated tandem mass spectrometry 10.1007/s00216-015-8573-x

Clinical biochemical and hormonal profiling in plasma: a promising strategy to predict growth hormone abuse in cattle 10.1007/s00216-015-8548-y

Determination of a large set of β-adrenergic agonists in animal matrices based on ion mobility and mass separations 10.1021/acs.analchem.5b01831

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Potential of mass spectrometry metabolomics for chemical food safety 10.4155/bio.14.267

Short-term effects of a perinatal exposure to the HBCDD α-isomer in rats: Assessment of early motor and sensory development, spontaneous locomotor activity and anxiety in pups 10.1016/j.ntt.2015.08.005

Spatial Distribution of Lactococcus lactis Colonies Modulates the Production of Major Metabolites during the Ripening of a Model Cheese 10.1128/AEM.02621-15

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Development and validation of a specific and sensitive gas chromatography tandem mass spectrometry method for the determination of bisphenol A residues in a large set of food items 10.1016/j.chroma.2014.07.105

High throughput identification and quantification of anabolic steroid esters by atmospheric solids analysis probe mass spectrometry for efficient screening of drug preparations 10.1021/ac501072g

Monitoring the endogenous steroid profile disruption in urine and blood upon nandrolone administration: An efficient and innovative strategy to screen for nandrolone abuse in entire male horses 10.1002/dta.1520

Fast and multiresidue determination of twenty glucocorticoids in bovine milk using ultra high performance liquid chromatography-tandem mass spectrometry 10.1016/j.chroma.2013.04.019

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Recombinant bovine growth hormone identification and the kinetic of elimination in rainbow trout treated by LC-MS/MS 10.1080/19440049.2013.787650

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Molecularly imprinted polymer applied to the selective isolation of urinary steroid hormones: an efficient tool in the control of natural steroid hormones abuse in cattle 10.1016/j.chroma.2012.10.067

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Assessment of two complementary liquid chromatography coupled to high resolution mass spectrometry metabolomics strategies for the screening of anabolic steroid treatment in calves 10.1016/j.aca.2011.02.008

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Direct determination of recombinant bovine somatotropin in plasma from a treated goat by liquid chromatography/high-resolution mass spectrometry 10.1002/rcm.3712

Elimination kinetic of 17β-estradiol 3-benzoate and 17β-nandrolone laureate ester metabolites in calves' urine 10.1016/j.jsbmb.2007.09.024

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Selective androgen receptor modulators: comparative excretion study of bicalutamide in bovine urine and faeces 10.1002/dta.2113

Impact of storage conditions on the urinary metabolomics fingerprint 10.1016/j.aca.2016.11.055

Chapter 11 Analytical Strategies to Control the Illegal Use of Banned Growth Promoters in Meat Producing Animals 10.1016/s0166-526x(08)00011-1

Recombinant bovine somatotropin misuse in cattle 10.1016/j.aca.2004.07.063

First insights into serum metabolomics of trenbolone/estradiol implanted bovines; screening model to predict hormone-treated and control animals’ status 10.1007/s11306-015-0775-x

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Production of polyclonal antibodies directed to recombinant methionyl bovine somatotropin 10.1016/j.aca.2012.11.041

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Detection of recombinant bovine somatotropin in milk and effect of industrial processes on its stability 10.1016/j.aca.2010.04.030

Multi-residue method for the determination of thyreostats in urine samples using liquid chromatography coupled to tandem mass spectrometry after derivatisation with 3-iodobenzylbromide 10.1016/j.chroma.2005.06.055

Generation and processing of urinary and plasmatic metabolomic fingerprints to reveal an illegal administration of recombinant equine growth hormone from LC-HRMS measurements 10.1007/s11306-010-0233-8

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Analytical strategies to detect enobosarm administration in bovines 10.1080/19440049.2016.1258122

Evaluation of specific gravity as normalization strategy for cattle urinary metabolome analysis 10.1007/s11306-013-0604-z

LC-HRMS based metabolomics screening model to detect various β-agonists treatments in bovines 10.1007/s11306-014-0705-3

LC–HRMS fingerprinting as an efficient approach to highlight fine differences in cheese metabolome during ripening 10.1007/s11306-014-0769-0

Global urine fingerprinting by LC-ESI(+)-HRMS for better characterization of metabolic pathway disruption upon anabolic practices in bovine 10.1007/s11306-014-0685-3

Screening halogenated environmental contaminants in biota based on isotopic pattern and mass defect provided by high resolution mass spectrometry profiling 10.1016/j.aca.2016.06.053

Assessment of the short-term neurobehavioral toxicity of a perinatal exposure to the hexabromocyclododecane (HBCDD) α-isomer in rats 10.1016/j.ntt.2015.04.078

Comparison of different liquid chromatography stationary phases in LC-HRMS metabolomics for the detection of recombinant growth hormone doping control 10.1002/jssc.201100223

Urinary signature of pig carcasses with boar taint by liquid chromatography-high-resolution mass spectrometry 10.1080/19440049.2016.1265152

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Specificity of monoclonal antibodies generated against arabinoxylans of cereal grains 10.1016/j.carbpol.2004.05.016

Analytical strategies to detect use of recombinant bovine somatotropin in food-producing animals 10.1016/j.trac.2013.08.006

Aminoaciduria Caused by Fanconi Syndrome in a Heifer 10.1111/jvim.14605

Tissue Distribution and Transfer to Eggs of Ingested α-Hexabromocyclododecane (α-HBCDD) in Laying Hens (Gallus domesticus) 10.1021/acs.jafc.5b05574

Specific characterization of non-steroidal selective androgen peceptor modulators using supercritical fluid chromatography coupled to ion-mobility mass spectrometry: application to the detection of enobosarm in bovine urine 10.1002/dta.1951

Toward a New European Threshold to Discriminate Illegally Administered from Naturally Occurring Thiouracil in Livestock 10.1021/jf504475f

APCI as an innovative ionization mode compared with EI and CI for the analysis of a large range of organophosphate esters using GC-MS/MS 10.1002/jms.3899

Identification of Recombinant Equine Growth Hormone in Horse Plasma by LC−MS/MS: A Confirmatory Analysis in Doping Control 10.1021/ac801234f

Identification of Cows Treated with Recombinant Bovine Somatotropin 10.1021/jf903032q

Micropollutants and chemical residues in organic and conventional meat 10.1016/j.foodchem.2017.04.013

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Serum-based metabolomics characterization of pigs treated with ractopamine 10.1007/s11306-017-1212-0

Hens can ingest extruded polystyrene in rearing buildings and lay eggs contaminated with hexabromocyclododecane 10.1016/j.chemosphere.2017.07.117

Analysis of thyreostats: A history of 35 years 10.1016/j.aca.2008.08.027

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Targeted and untargeted profiling of biological fluids to screen for anabolic practices in cattle 10.1016/j.trac.2010.06.010

Accumulation of Α-hexabromocyclododecane (Α-HBCDD) in tissues of fast- and slow-growing broilers (Gallus domesticus) 10.1016/j.chemosphere.2017.03.064

Metabolomics analysis of liver reveals profile disruption in bovines upon steroid treatment 10.1007/s11306-017-1220-0

Past, present and future of mass spectrometry in the analysis of residues of banned substances in meat-producing animals 10.1002/jms.1272

Solid-phase microextraction set-up for the analysis of liver volatolome to detect livestock exposure to micropollutants 10.1016/j.chroma.2017.03.008

Isolation and characterization of high molar mass water-soluble arabinoxylans from barley and barley malt 10.1016/S0144-8617(01)00172-2

Current applications and perspectives of ion mobility spectrometry to answer chemical food safety issues 10.1016/j.trac.2017.07.006

Optimization of fecal sample preparation for untargeted LC-HRMS based metabolomics 10.1007/s11306-017-1233-8

Mass spectrometry-based metabolomics applied to the chemical safety of food 10.1016/j.trac.2010.11.003

Isolation of homogeneous fractions from wheat water-soluble arabinoxylans. Influence of the structure on their macromolecular characteristics 10.1021/jf990222k

Field investigation to determine the environmental source of PCBs in a pig farm 10.1016/j.foodchem.2017.10.105

Classification of trace elements in tissues from organic and conventional French pig production 10.1016/j.meatsci.2018.02.008

Collision Cross Section (CCS) Database: An Additional Measure to Characterize Steroids 10.1021/acs.analchem.7b05117

Ochratoxin A determination in swine muscle and liver from French conventional or organic farming production systems 10.1016/j.jchromb.2018.05.040

Occurence of legacy and novel brominated flame retardants in food and feed in France for the period 2014 to 2016 10.1016/j.chemosphere.2018.05.122

Comprehensive steroid profiling by liquid chromatography coupled to high resolution mass spectrometry 10.1016/j.jsbmb.2018.06.003

Collision cross section (CCS) as a complementary parameter to characterize human and veterinary drugs 10.1016/j.aca.2018.09.065

Potential of ion mobility-mass spectrometry for both targeted and non-targeted analysis of phase II steroid metabolites in urine 10.1016/j.acax.2019.100006

Toward the characterisation of non-intentionally added substances migrating from polyester-polyurethane lacquers by comprehensive gas chromatography-mass spectrometry technologies 10.1016/j.chroma.2019.05.024

Assessment of Dechlorane Plus and related compounds in foodstuffs and estimates of daily intake from Lebanese population 10.1016/j.chemosphere.2019.06.148

Ammonium Fluoride as Suitable Additive for HILIC-Based LC-HRMS Metabolomics 10.3390/metabo9120292

Optimized characterization of short-, medium, and long-chain chlorinated paraffins in liquid chromatography-high resolution mass spectrometry 10.1016/j.chroma.2020.460927

A role for metabolomics in the antidoping toolbox? 10.1002/dta.2788

Combining mass spectrometric platforms for lipidome investigation - Application to the characterisation of disruptions in the lipid profile of pig serum upon β-agonist treatment 10.1101/2020.03.20.997189

Applying metabolomics to detect growth hormone administration in athletes: Proof of concept 10.1002/dta.2798

Characterization of Steroids through Collision Cross Sections: Contribution of Quantum Chemistry Calculations 10.1021/acs.analchem.0c00357

Addressing Main Challenges Regarding Short- and Medium-Chain Chlorinated Paraffin Analysis Using GC/ECNI-MS and LC/ESI-MS Methods 10.1021/jasms.0c00155

Combined Nuclear Magnetic Resonance Spectroscopy and Mass Spectrometry Approaches for Metabolomics 10.1021/acs.analchem.0c04371

Nontargeted LC/ESI-HRMS Detection of Polyhalogenated Compounds in Marine Mammals Stranded on French Atlantic Coasts 10.1021/acsestwater.0c00091

Dechlorane Plus and Related Compounds in Food—A Review 10.3390/ijerph18020690

Data analysis strategies for the characterization of chemical contaminant mixtures. Fish as a case study 10.1016/j.envint.2021.106610

Extending the Lipidome Coverage by Combining Different Mass Spectrometric Platforms: An Innovative Strategy to Answer Chemical Food Safety Issues 10.3390/foods10061218

Enantiomeric fraction of hexabromocyclododecanes in foodstuff from the Belgian market 10.1016/j.chemosphere.2020.127607

Rapid evaporative ionisation mass spectrometry and chemometrics for high-throughput screening of growth promoters in meat producing animals 10.1080/19440049.2017.1421778

A multidimensional H-1 NMR lipidomics workflow to address chemical food safety issues 10.1007/s11306-018-1360-x

Ion Mobility Spectrometry in Food Analysis: Principles, Current Applications and Future Trends 10.3390/molecules24152706

Modeling the fragmentation patterns of triacylglycerides in mass spectrometry allows the quantification of the regioisomers with a minimal number of standards 10.1016/j.aca.2019.01.017

Exposure assessment for dioxin-like PCBs intake from organic and conventional meat integrating cooking and digestion effects 10.1016/j.fct.2017.10.032

When LC-HRMS metabolomics gets ISO17025 accredited and ready for official controls - Application to the screening of forbidden compounds in livestock 10.1080/19440049.2018.1496280

Elucidation of non-intentionally added substances migrating from polyester-polyurethane lacquers using automated LC-HRMS data processing 10.1007/s00216-018-0968-z

HaloSeeker 1.0: A user-friendly software to highlight halogenated chemicals in nontargeted high-resolution mass spectrometry data sets 10.1021/acs.analchem.8b05103

Undernutrition combined with dietary mineral oil hastens depuration of stored dioxin and polychlorinated biphenyls in ewes. 2. Tissue distribution, mass balance and body burden 10.1371/journal.pone.0230628

Interlaboratory and Interplatform Study of Steroids Collision Cross Section by Traveling Wave Ion Mobility Spectrometry 10.1021/acs.analchem.9b05247

Levels of persistent organic pollutants (POPs) in foods from the first regional Sub-Saharan Africa Total Diet Study 10.1016/j.envint.2019.105413

Braviporc - Retardateurs de flammes bromés dans produits avicoles et porcins : état des lieux, modalités de transfert et facteurs de risques 10.15454/1.5191155195255698E12

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Auto-deconvolution and molecular networking of gas chromatography–mass spectrometry data 10.1038/s41587-020-0700-3

Do farming conditions influence brominated flame retardant levels in pig and poultry products? 10.1017/S1751731119003392

Occurrence of Dechlorane Plus and related compounds in catfish (Silurus spp.) from rivers in France 10.1016/j.chemosphere.2018.05.101

Nandrolone and estradiol biomarkers identification in bovine urine applying a liquid chromatography high‐resolution mass spectrometry metabolomics approach 10.1002/dta.3126

Roman Borisov

Borisov Roman

ORCID: 0000-0002-8203-7055

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The first synthesis of 8,10a-epoxypyrido[2,1-a]iso-indolo-7-carboxylic acids 10.1007/s10593-008-0130-5

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Preliminary Derivatization during Investigation of Polymers with Labile Bonds via Matrix-Assisted Laser Desorption/Ionization Mass Spectrometry1 10.1134/S156009041210003X

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A New Post-Chromatographic Derivatization Approach to the Identification of Alcohols and Phenols in Complex Mixtures by a Combination of Planar Chromatography and Matrix-Assisted Laser Desorption/Ionization Mass Spectrometry 10.1134/S106193481813004X

A concise approach toward tetrazolyl-substituted benzazocines via a novel isocyanide-based multicomponent reaction 10.1055/s-0033-1340861

Preliminary silylation for structure determination of oligomeric silsesquioxanes by matrix-assisted laser desorption/ ionisation mass spectrometry 10.1255/ejms.946

A gas chromatography/mass spectrometry study of the conversion of alicyclic alcohols on membrane-type catalysts using a pulse microreactor implanted into a gas chromatograph injector 10.1134/S1061934816130037

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Removal of trichloroethylene from water in the catalytic membrane reactor 10.1016/j.cattod.2016.02.023

New synthetic approach to substituted isoindolo[2,1-a]quinoline carboxylic acids via intramolecular Diels-Alder reaction of 4-(N-furyl-2)-4- arylaminobutenes-1 with maleic anhydride 10.1016/j.tet.2005.02.017

Aryloxy Alkyl Magnesium versus Dialkyl Magnesium in the Lanthanidocene-Catalyzed Coordinative Chain Transfer Polymerization of Ethylene 10.1021/acs.organomet.9b00243

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Methacrylate composites containing maleic derivatives of cyclotriphosphazene 10.1134/S156009041306002X

Oligomeric Hydroxyaryloxyphosphase Based on Resorcinol 10.1134/S1560090419030023

Synthesis, molecular docking, and biological activity of 2-vinyl chromones: Toward selective butyrylcholinesterase inhibitors for potential Alzheimer's disease therapeutics 10.1016/j.bmc.2018.08.010

Ring opening in 1,2,3,4-tetrahydrochromeno[3,2-c]pyridines under the action of electron-deficient alkynes 10.1016/j.mencom.2017.11.035

A MALDI mass spectrometry investigation of the compositions of the products of the partial acidolysis of MeSi(OMe)3 10.1134/S1560090414010035

Chromatographic-mass spectrometric analysis of fischer-tropsch synthesis products 10.1023/A:1015754120136

Halogenated hydroxy-aryloxy phosphazenes and epoxy oligomers based on them 10.1134/S1070427213100200

Derivatization aids in the determination of end groups in poly(alkylene glycol)s by matrix-assisted laser desorption/ionization mass spectrometry 10.1002/rcm.4251

Effect of the Method of Synthesizing a Nickel-Containing Catalyst on Lignin Conversion in Liquid-Phase Hydrodepolymerization 10.1134/S0965544119010055

Chemoselectivity of [4+2] cycloaddition in n-maleyl-and n-allyl-2,6-difurylpiperidin-4-ones 10.1007/s10593-012-1057-4

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α,ω-N,N-Dimethylaminoalkylamines as possible derivatization agents for the analysis of small carbonyl compounds by low energy mass spectrometry 10.1255/ejms.1422

Microwave Discharge in Liquid Hydrocarbons: Study of a Liquid Hydrocarbon after Exciting the Discharge 10.1134/S0018143918040100

Oligomeric hydroxy-aryloxy phosphazene based on cyclic chlorophosphazenes 10.1134/S1070427213120161

Novel Reactive Matrices for the Analysis of Alcohols by Matrix-Assisted Laser Desorption/Ioization Mass Spectrometry 10.1134/S1061934818140113

Synthesis and modification of oligo(aryloxycyclotriphosphazenes) based on 4,4′-dihydroxydiphenyl-2,2-propane 10.1134/S1560090411060078

Unique para-effect in electron ionization mass spectra of bis(perfluoroacyl) derivatives of bifunctional aminobenzenes 10.1002/rcm.4661

Stereospecific ion-molecule reactions in the trans-decahydro-4-hydroxyquinoline series upon chemical ionization 10.1255/ejms.482

Chemical ionization mass spectrometric determination of the configuration of decahydroquinolin-4-ols 10.1023/A:1021389510415

Concise approach toward tetrazolo[1,5-a ][1,4]benzodiazepines via a novel multicomponent isocyanide-based condensation 10.1021/ol101590w

Stereochemistry of the [3+2] cycloaddition of acrylonitrile to the N-oxide of 5-methyl-4,5-dihydro-3H-spiro[benz-2-azepine-3,1′-cyclohexane] 10.1023/A:1013853728211

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Combination of graphite-assisted laser desorption/ionization (GALDI) mass spectrometry with thin layer chromatography 10.1134/S1061934814140032

Matrix effect in matrix-assisted laser desorption/ionization mass spectra of derivatized oligomeric polyols 10.1002/rcm.6449

Synthesis of oligoorganosilsesquioxanes via acidohydrolytic polycondensation 10.1134/S1560090413070014

A novel trityl/acridine derivatization agent for analysis of thiols by (matrix-assisted)(nanowire-assisted)laser desorption/ionization and electrospray ionization mass spectrometry 10.1039/c7ay01965c

A novel synthesis of pyrrolo[1,2-d][1,4]diazocines from tetrahydropyrrolo[1,2-a] pyrazines using activated alkynes in pyrazine ring expansion 10.1016/j.tet.2010.04.104

Methods of step extraction of rocks of high-carbon formations for the study of the component distribution of bitumen and variability of their basic geochemical parameters 10.18599/grs.2019.2.172-182

Composite glycerol/graphite/aromatic acid matrices for thin-layer chromatography/matrix-assisted laser desorption/ionization mass spectrometry of heterocyclic compounds 10.1016/j.chroma.2016.09.075

Catalytic activity of phenyl substituted cyclopentadienyl neodymium complexes in the ethylene oligomerization process 10.1016/j.jorganchem.2016.06.003

Epoxy oligomers modified with epoxyphosphazenes 10.1134/S1560090416050018

Regio-isomeric effects in tandem mass spectra of sulfonium cations generated from thiacyclane based sulfonium salts under soft ionization conditions 10.1177/1469066717723909

Determination of the molecular-mass characteristics of polyethylene oligomers with terminal iodine atoms by MALDI mass spectrometry after derivatization 10.1134/S1061934813140049

Investigation of the complex antibiotic INA-5812 10.1134/S1068162016060078

Suitable in-situ derivatization of alcohols by reaction with basic amines in Direct Analysis in Real Time mass spectrometry 10.1016/j.talanta.2019.03.037

Post-chromatographic fixed-charge derivatization for the analysis of hydroxyl-containing compounds by a combination of thin-layer chromatography and matrix-assisted laser desorption/ionization mass spectrometry 10.1016/j.chroma.2018.05.025

Tris(2,6-dimethoxyphenyl)methyl carbenium ion as a charge derivatization agent for the analysis of primary amines by MALDI mass spectrometry 10.1134/S106193481614015X

Monolithic thin-layer chromatography plates with covalently bonded matrix for hyphenation with matrix-assisted laser desorption/ionization 10.1002/jssc.201800679

Interaction of 4,5,7-trimethyl-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridines with acetic and trifluoroacetic anhydrides 10.1007/s10593-005-0197-1

The first synthesis of 6-(phenylethynyl)-substituted tetrahydroazocino[5,4-b]indoles 10.1007/s10593-016-1831-9

Soft-ionization mass spectrometric observation of isomeric effects occurring in the synthesis of bis-sulfonium salts from thiacyclanes/xylylene dibromides and collision induced dissociation of bis-sulfonium cations 10.1016/j.ijms.2018.07.003

New Approaches to the Application of DART Mass Spectrometry Coupled with Planar Chromatography for the Analysis of Mixtures of Organic Compounds 10.1134/S106193481714009X

Spectral and thermochemical properties of the [Na(H 2O) 4] [EuL 4]·0.775CH 2Cl 2 complex, HL = 1,3-bis(1,3-dimethyl-1H-pyrazol-4-yl)-1,3-propanedione 10.1134/S1070363211100239

Investigation of 1,1′-disubstituted 4,4′-bipyridinium salts by various mass spectrometry techniques 10.1134/S1061934813140037

Synthesis of oligomeric epoxycyclotriphosphazenes and their properties as reactive flame-retardants for epoxy resins 10.1080/10426507.2016.1274752

A novel cascade Kröhnke condensation-an intramolecular nucleophilic cyclization approach toward annulated chromenes 10.1016/j.tetlet.2010.02.102

Intramolecular Diels - Alder reaction of 4-(N-furfuryl)aminobut-1-enes. New approach to the synthesis of 6,8a-epoxyoctahydroisoquinoline (3-aza-11-oxatricyclo[6.2.1.0 ^1,6]undec-9-ene) derivatives 10.1023/B:RUCB.0000037856.61928.c4

Geochemical technique of organic matter research in deposits enrich in kerogene (the Bazhenov Formation, West Siberia) 10.3103/S0145875215050075

Modification of dipeptides by alkyl chloroformate-alkanol mixtures for analysis by gas chromatography/mass spectrometry with electron and chemical ionization and collisional activation: Differentiation of isomers 10.1007/s11172-006-0584-5

Synthesis of resorcinol-based phosphazene-containing epoxy oligomers 10.3390/polym11040614

Wagner-Meerwein Skeletal Rearrangement of 3-Spiroannulated 6,8a-Epoxy- and 6,8a;7,8-Diepoxyisoquinolines (3-Aza-11-oxatricyclo[6.2.1.0 ^1,6]undec-9-enes). Isolation and Identification of 5-Aza-2-oxatricyclo[6.2.1.0^3,9]undec-3-enes 10.1021/jo0353684

The first example of tetrahydrothieno[3,2-d]azocines synthesis 10.1016/j.tet.2008.08.034

Synthesis of tetrazolodiazepines by a five-centered four-component azide Ugi reaction. Scope and limitations 10.1007/s11172-012-0214-3

Stereospecific ion-molecule reactions of anabolic-type steroid tertiary alcohols with proton-donating cations 10.1255/ejms.578

Characterization of low-molecular weight iodine-terminated polyethylenes by gas chromatography/mass spectrometry and matrix-assisted laser desorption/ionization time-of-flight mass spectrometry with the use of derivatization 10.1255/ejms.1223

Tryptamine: a Reactive Matrix for MALDI Mass Spectrometry 10.1134/S106193481713010X

2-Alkyl-4-oxohexahydropyrimido[4,5-d]- and -[5,4-d]azocines 10.1007/s10593-011-0744-x

Determination of the configuration of piperidin-4-ol silyl ethers by mass spectrometry with chemical ionization 10.1007/s11172-006-0474-x

First efficient one-pot synthesis of tetrahydropyrrolo[2,3-d]azocines and tetrahydroazocino[4,5-b]indoles 10.2174/1570178053400090

A simple and easy approach to the derivatization of alcohols for study by soft ionization mass spectrometry methods 10.1134/S106193481513002X

The Characteristics of the Organic Matter of the Upper Devonian Domanik-Type Deposits in the Northern and Central Regions of the Volga-Ural Basin According to Saturated Biomarkers Composition 10.1134/S0016702918080104

Improvement of MWCO determination by using branched PEGs and MALDI method 10.1016/j.seppur.2018.09.043

Oligo- and polysiloxanephosphazenes based on eugenol cyclotriphosphazene derivatives 10.1134/S1560090411020059

Formation of volatile copper carbonyl during the preparation of copper nanoparticles in the copper acetate hydrate-polyacrylonitrile heterogeneous system under IR radiation 10.1134/S0036023610050153

Reactions of 4,5-dihydro-5-methyl-3H-spiro[benz-2-azepine-3-cyclohexane] N-oxide with some nucleophilic reagents 10.1023/A:1017515318197

First example of a new multicomponent reaction of a tetrahydropyridine ring expansion 10.1007/s10593-012-1044-9

Reactive matrices for matrix-assisted laser desorption/ionization mass spectrometry of primary amines 10.1255/ejms.1353

Novel approach to synthesis of [c]-condensed decahydroisoindolo[2,1-a]quinolines 10.1007/s10593-005-0145-0

Mass Spectrometry in Petroleum Chemistry (Petroleomics) (Review) 10.1134/S0965544119100025

Homobivalent Lamellarin-Like Schiff Bases: In Vitro Evaluation of Their Cancer Cell Cytotoxicity and Multitargeting Anti-Alzheimer’s Disease Potential 10.3390/molecules26020359

Options of the Main Derivatization Approaches for Analytical ESI and MALDI Mass Spectrometry. 10.1080/10408347.2021.1873100

New suitable deprotonating matrices for the analysis of carboxylic acids and some acidic compounds by matrix-assisted laser desorption/ionization mass spectrometry in negative ion mode. 10.1002/rcm.8954

Auto-deconvolution and molecular networking of gas chromatography-mass spectrometry data. 10.1038/s41587-020-0700-3

A simple, inexpensive, non-enzymatic microwave-assisted method for determining bisphenol-A in urine in the form of trimethylsilyl derivative by GC/MS with single quadrupole. 10.1016/j.jpba.2020.113417

Suitable analysis of α-amino acids by a direct combination of thin-layer chromatography and matrix-assisted laser desorption/ionization mass spectrometry in conjunction with post-chromatographic fixed-charge derivatization. 10.1016/j.chroma.2020.461335

Algorithmic Learning for Auto-deconvolution of GC-MS Data to Enable Molecular Networking within GNPS 10.1101/2020.01.13.905091

Synthesis of Bisphenol A Based Phosphazene-Containing Epoxy Resin with Reduced Viscosity. 10.3390/polym11121914

An approach to analysis of primary amines by a combination of thin-layer chromatography and matrix-assisted laser desorption ionization mass spectrometry in conjunction with post-chromatographic derivatization. 10.1002/jssc.201900644

Chris Callewaert

Callewaert Chris

ORCID: 0000-0001-7697-9188

http://www.drarmpit.com

American Gut: an Open Platform for Citizen Science Microbiome Research 10.1128/mSystems.00031-18

Best practices for analysing microbiomes 10.1038/s41579-018-0029-9

Dupilumab-mediated IL-4R alpha blockade decreases Staphylococcus aureus colonization and increases microbial diversity in patients with Atopic Dermatitis (AD) 10.1016/j.jid.2018.06.036

Impacts of the Human Gut Microbiome on Therapeutics 10.1146/annurev-pharmtox-042017-031849

The Microbiome and Human Biology 10.1146/annurev-genom-083115-022438

Towards a bacterial treatment for armpit malodour 10.1111/exd.13259

The effect of feed water dissolved organic carbon concentration and composition on organic micropollutant removal and microbial diversity in soil columns simulating river bank filtration 10.1016/j.chemosphere.2015.09.017

A laboratory-scale column study comparing organic micropollutant removal and microbial diversity for two soil types 10.1016/j.scitotenv.2015.07.056

Bacterial Exchange in Household Washing Machines 10.3389/fmicb.2015.01381

Novel biocompatible nanocapsules for slow release of fragrances on the human skin 10.1016/j.nbt.2014.09.001

Artificial sweat composition to grow and sustain a mixed human axillary microbiome 10.1016/j.mimet.2014.05.005

Deodorants and antiperspirants affect the axillary bacterial community 10.1007/s00403-014-1487-1

Microbial Odor Profile of Polyester and Cotton Clothes after a Fitness Session 10.1128/AEM.01422-14

Characterization of Staphylococcus and Corynebacterium Clusters in the Human Axillary Region 10.1371/journal.pone.0070538

The resource footprint of biobased products: a key issue in the sustainable development of biorefineries 10.1002/bbb.304

FRT – FONDATION RENE TOURAINE 10.1111/exd.13160

IL-4Rα Blockade by Dupilumab Decreases Staphylococcus aureus Colonization and Increases Microbial Diversity in Atopic Dermatitis 10.1016/j.jid.2019.05.024

Biological and Chemical Processes that Lead to Textile Malodour Development 10.3390/microorganisms8111709

The impact of skin care products on skin chemistry and microbiome dynamics 10.1186/s12915-019-0660-6

A Microbiome-Based Index for Assessing Skin Health and Treatment Effects for Atopic Dermatitis in Children 10.1128/msystems.00293-19

Home chemical and microbial transitions across urbanization 10.1038/s41564-019-0593-4

Algorithmic Learning for Auto-deconvolution of GC-MS Data to Enable Molecular Networking within GNPS 10.1101/2020.01.13.905091

Zeb2 drives invasive and microbiota-dependent colon carcinoma 10.1038/s43018-020-0070-2

Publisher Correction: Zeb2 drives invasive and microbiota-dependent colon carcinoma 10.1038/s43018-020-0097-4

Dietary Emulsifiers Alter Composition and Activity of the Human Gut Microbiota in vitro, Irrespective of Chemical or Natural Emulsifier Origin 10.3389/fmicb.2020.577474

Dietary emulsifiers alter composition and activity of the human gut microbiota in vitro, irrespective of chemical or natural emulsifier origin 10.1101/2020.06.28.174946

Skin Microbiome and its Interplay with the Environment 10.1007/s40257-020-00551-x

102 Dupilumab Decreases Staphylococcus aureus Colonization and Increases Microbial Diversity in Patients With Atopic Dermatitis 10.1016/j.jid.2019.07.106

Gut–Skin Axis: Current Knowledge of the Interrelationship between Microbial Dysbiosis and Skin Conditions 10.3390/microorganisms9020353

The Future of Functional Clothing for an Improved Skin and Textile Microbiome Relationship 10.3390/microorganisms9061192

Alexander Aksenov

Aksenov Alexander

ORCID: 0000-0002-9445-2248

SIRIUS 4: a rapid tool for turning tandem mass spectra into metabolite structure information 10.1038/s41592-019-0344-8

Repository-scale Co- and Re-analysis of Tandem Mass Spectrometry Data 10.1101/750471

Learning representations of microbe–metabolite interactions 10.1038/s41592-019-0616-3

Mass spectrometry searches using MASST 10.1038/s41587-019-0375-9

Algorithmic Learning for Auto-deconvolution of GC-MS Data to Enable Molecular Networking within GNPS 10.1101/2020.01.13.905091

Consumption of Fermented Foods Is Associated with Systematic Differences in the Gut Microbiome and Metabolome 10.1128/mSystems.00901-19

ReDU: a framework to find and reanalyze public mass spectrometry data 10.1038/s41592-020-0916-7

A Cutibacterium acnes antibiotic modulates human skin microbiota composition in hair follicles 10.1126/scitranslmed.aay5445

Reply to: Examining microbe–metabolite correlations by linear methods 10.1038/s41592-020-01007-0

Julia Manasson

Manasson Julia

ORCID: 0000-0003-3448-5520

A stage-specific factor confers Fab-7 boundary activity during early embryogenesis in Drosophila 10.1128/MCB.01622-07

Decreased bacterial diversity characterizes the altered gut microbiota in patients with psoriatic arthritis, resembling dysbiosis in inflammatory bowel disease 10.1002/art.38892

High glucose-induced downregulation of connexin 30.2 promotes retinal vascular lesions: Implications for diabetic retinopathy 10.1167/iovs.12-10815

Spondyloarthritis and the Microbiome: New Insights From an Ancient Hypothesis 10.1007/s11926-014-0487-7

Homeless Individuals Approaching the End of Life: Symptoms and Attitudes 10.1016/j.jpainsymman.2016.10.364

Potential risk factors for reactive arthritis and persistence of symptoms at 2 years: a case-control study with longitudinal follow-up 10.1007/s10067-017-3911-3

Alteration of the intestinal microbiome characterizes preclinical inflammatory arthritis in mice and its modulation attenuates established arthritis 10.1038/s41598-017-15802-x

Gut Microbiota Perturbations in Reactive Arthritis and Postinfectious Spondyloarthritis 10.1002/art.40359

The role of the gut microbiome in systemic inflammatory disease 10.1136/bmj.j5145

Aberrant intestinal microbiota due to IL-1 receptor antagonist deficiency promotes IL-17- and TLR4-dependent arthritis 10.1186/s40168-017-0278-2

GRAPPA Trainees Symposium 2017: A Report from the GRAPPA 2017 Annual Meeting 10.3899/jrheum.180130

Brainstem astrocytoma as a Neuro-Behçet's disease mimic 10.1136/bcr-2018-226945

Microbiota-Dependent Involvement of Th17 Cells in Murine Models of Inflammatory Arthritis 10.1002/art.40657

Flow Plex-A tool for unbiased comprehensive flow cytometry data analysis. 10.1002/iid3.246

Interleukin‐17 Inhibition in Spondyloarthritis Is Associated With Subclinical Gut Microbiome Perturbations and a Distinctive Interleukin‐25–Driven Intestinal Inflammation 10.1002/art.41169

The microbiome in rheumatology: Where are we and where should we go? 10.1136/annrheumdis-2019-216631

Algorithmic Learning for Auto-deconvolution of GC-MS Data to Enable Molecular Networking within GNPS 10.1101/2020.01.13.905091

Response to: ‘Microbiome in Sjögren’s syndrome: here we are’ by van der Meulen et al 10.1136/annrheumdis-2020-218327

The Pretreatment Gut Microbiome Is Associated With Lack of Response to Methotrexate in New‐Onset Rheumatoid Arthritis 10.1002/art.41622

Biswapriya Misra

Misra Biswapriya / Biswapriya B. Misra / Misra B B

ORCID: 0000-0003-2589-6539

Email: bbmisraccb@gmail.com

https://bbmisraccb.wixsite.com/bbmisraccb

https://scholar.google.com/citations?user=s-OkiKkAAAAJ&hl=en

https://www.researchgate.net/profile/Biswapriya_Misra

Causal reasoning over knowledge graphs leveraging drug-perturbed and disease-specific transcriptomic signatures for drug discovery 10.1101/2021.09.12.459579

Untargeted metabolomics in primary murine bone marrow stromal cells reveals distinct profile throughout osteoblast differentiation 10.1007/s11306-021-01829-9

The Chemical Exposome of Human Aging 10.3389/fgene.2020.574936

A workflow in single cell-Type metabolomics: From data pre-processing and statistical analysis to biological insights 10.1002/9781119509967.ch6

State of the Field in Multi-Omics Research: From Computational Needs to Data Mining and Sharing 10.3389/fgene.2020.610798

Perspectives on Multi-Omics and Omics Applications in Biomedical Research: an Interview with Dr. Biswapriya B. Misra 10.17145/jab.20.011

Immunolocalization of santalol in sandalwood 10.1080/10412905.2014.910709

Plant single-cell and single-cell-type metabolomics 10.1016/j.tplants.2014.05.005

Culture of East Indian sandalwood tree somatic embryos in air-lift bioreactors for production of santalols, phenolics and arabinogalactan proteins 10.1093/aobpla/plt025

Purification and characterization of a betanidin glucosyltransferase from Amaranthus tricolor L catalyzing non-specific biotransformation of flavonoids 10.1016/j.plantsci.2013.07.003

Developmental variations in sesquiterpenoid biosynthesis in East Indian sandalwood tree (Santalum album L.) 10.1007/s00468-013-0858-0

Biological Activities of East Indian Sandalwood Tree, Santalum album 10.7287/PEERJ.PREPRINTS.96

An Updated Snapshot of Recent Advances in Transcriptomics and Genomics of Phytomedicinals 10.14304/surya.jpr.v2n2.1

Volatile profiling from heartwood of East Indian sandalwood tree 10.1016/j.jopr.2013.04.030

Is a plant’s ploidy status reflected in its metabolome? 10.14304/surya.jpr.v3n4.1

The guard cell metabolome: functions in stomatal movement and global food security 10.3389/fpls.2015.00334

The Plant Subcellular Metabolome: Current State and Advances 10.14304/surya.jpr.v3n6.7

Advances in understanding CO2 responsive plant metabolomes in the era of climate change 10.1007/s11306-015-0825-4

Molecular Evolution and Functional Divergence of Chitinase Gene Family in Hevea brasiliensis Genome 10.15200/winn.144125.54243

Updates in Metabolomics Tools and Resources: 2014-2015 10.1002/elps.201500417

When plants brace for the emerging pathogens 10.1016/j.pmpp.2015.03.004

Metabolomic Responses of Guard Cells and Mesophyll Cells to Bicarbonate 10.1371/journal.pone.0144206

Plant Volatilome Resources 10.2174/2213235x04666160317000919

Ten ‘Personal’ Reasons why I am skeptical about Open Access (OA): Thoughts of an Individual Researcher 10.15200/winn.145789.92186

The Black-Box of Plant Apoplast Lipidomes 10.3389/fpls.2016.00323

Jasmonate-mediated stomatal closure under elevated CO2revealed by time-resolved metabolomics 10.1111/tpj.13296

Differential metabolomic responses of PAMP-triggered immunity and effector-triggered immunity in Arabidopsis suspension cells 10.1007/s11306-016-0984-y

Polyploidy and the proteome 10.1016/j.bbapap.2016.03.010

New nodes and edges in the glucosinolate molecular network revealed by proteomics and metabolomics of Arabidopsis myb28/29 and cyp79B2/B3 glucosinolate mutants 10.1016/j.jprot.2016.02.012

Evaluation of in vivo anti-hyperglycemic and antioxidant potentials of α-santalol and sandalwood oil 10.1016/j.phymed.2012.12.017

Draft genome sequence of the rubber tree Hevea brasiliensis 10.1186/1471-2164-14-75

Metabolomic Responses of Arabidopsis Suspension Cells to Bicarbonate under Light and Dark Conditions 10.1038/srep35778

Cataloging the Brassica napus seed metabolome 10.1080/23311932.2016.1254420

Quick tips to perform a metabolomics study 10.7287/PEERJ.PREPRINTS.2002V1

Quick tips to perform a metabolomics study 10.7287/PEERJ.PREPRINTS.2002

Sentinel of Science award certificate from Publons: Top Reviewer in Plant Science for Year 2015-2016 10.13140/RG.2.2.27584.12809

Experimental Design in Metabolomics 10.13140/RG.2.1.3823.2720

Data Analysis for MS-based Metabolomics 10.13140/RG.2.1.3561.1281

Book Review:Plant Life of Southwestern Australia: Adaptations for Survival Philip Groom and Byron Lamont 2015. ISBN-13: 978-3-11-037016-4 eBook, open access. 268 pp. De Gruyter Open, Warsaw, Poland 10.13140/RG.2.1.2766.5047

Cataloging the Brassica napus seed metabolome 10.6084/M9.FIGSHARE.4229480

Cataloging the Brassica napus seed metabolome 10.6084/M9.FIGSHARE.4229480.V1

Immunolocalization of α-santalol in sandalwood 10.6084/M9.FIGSHARE.C.1958132

Comparative Metabolomics of Bacterial Flagellin 22 Responses in Plant Single Cell-Types Source: http://www.moleculardetective.org/2014_UF_Metabolomics_Workshop_Program.pdf 10.13140/RG.2.2.20769.20325

Time-Resolved Cell-type Specific Metabolomes Reveal Differential Metabolomic Responses to Elevated [CO2] in Guard Cells and Mesophyll Cells 10.13140/RG.2.1.2337.6880

Metabolomics of CO2 responses in Brassica napus guard cells revealed the signaling role of jasmonates 10.13140/RG.2.1.1813.4000

Differential Metabolomic responses to Elevated [CO2] in Guard Cells and Mesophyll Cells 10.13140/RG.2.1.1158.0408

Time-resolved Metabolomics Reveals Guard Cell Phytohormone Functions Under High and Low CO2 10.13140/RG.2.1.2476.9522

Review of emerging metabolomic tools and resources: 2015-2016 10.1002/elps.201700110

Diversity of methanogenic archaea in freshwater sediments of lacustrine ecosystems 10.1002/jobm.201700341

New tools and resources in metabolomics: 2016-2017 10.1002/elps.201700441

Updates on Resources, Software Tools, and Databases for Plant Proteomics in 2016-2017 10.1002/elps.201700401

Nonhuman primate breath volatile organic compounds associate with developmental programming and cardio-metabolic status 10.1088/1752-7163/aaba84

DIMEdb: an integrated database and web service for metabolite identification in direct infusion mass spectrometery 10.1101/291799

Optimized GC–MS metabolomics for the analysis of kidney tissue metabolites 10.1007/s11306-018-1373-5

High-resolution gas chromatography/mass spectrometry metabolomics of non-human primate serum 10.1002/rcm.8197

Standards for Reporting Metabolomics Data in Phytomedicine Research 10.31219/osf.io/amdt2

PROSPECTING OF PHENYLPROPANOIDS AND TERPENOIDS IN EAST INDIAN SANDALWOOD (SANTALUM ALBUM L.) 10.31237/osf.io/psw2r

High-throughput phenotyping by applying digital morphometrics and fluorescence induction curves in seeds to identifying variations: A case study of Annona (Annonaceae) species 10.1016/j.inpa.2018.07.001

Visual gene network analysis of aging-specific gene co-expression in human indicates overlaps with immuno-pathological regulations 10.1051/fopen/2018004

2392 10.1017/cts.2017.229

Integrated Omics: Tools, Advances, and Future Approaches. 10.1530/jme-18-0055

Whole genome sequence analyses of brain imaging measures in the Framingham Study. 10.1212/WNL.0000000000004820

PROSPECTING OF PHENYLPROPANOIDS AND TERPENOIDS IN EAST INDIAN SANDALWOOD (SANTALUM ALBUM L.) 10.17605/osf.io/psw2r

Standards for Reporting Metabolomics Data in Phytomedicine Research 10.17605/osf.io/amdt2

The guard cell ionome: Understanding the role of ions in guard cell functions 10.1016/j.pbiomolbio.2018.11.007

Tools and Resources for Metabolomics Research Community: A 2017-2018 update 10.1002/elps.201800428

Metabolic Reprogramming: Short-term Western Diet Exposure Induces Sustained Changes in Plasma Metabolites 10.1101/554980

Standards for Reporting Metabolomics Data in Phytomedicine Research 10.17605/osf.io/ydwh5

1H NMR metabolomic analysis of skin and blubber of bottlenose dolphins reveals a functional metabolic dichotomy 10.1016/j.cbd.2019.02.004

Analysis of serum changes in response to a high fat high cholesterol diet challenge reveals metabolic biomarkers of atherosclerosis 10.1371/journal.pone.0214487

Individualized metabolomics: Opportunities and challenges 10.1515/cclm-2019-0130

Challenges and Opportunities in Cancer Metabolomics 10.1002/pmic.201900042

Metabolomics Tools to Study Links Between Pollution and Human Health: an Exposomics Perspective 10.1007/s40726-019-00109-4

Comparison of a GC-Orbitrap-MS with Parallel GC-FID Capabilities for Metabolomics of Human Serum 10.1101/740795

Biological Activities of East Indian Sandalwood Tree, Santalum album 10.7287/peerj.preprints.96v1

Integrated microbiome and metabolome analysis reveals a novel interplay between commensal bacteria and metabolites in colorectal cancer 10.7150/thno.35186

Chemodiversity of the Glucosinolate-Myrosinase System at the Single Cell Type Resolution 10.3389/fpls.2019.00618

Open-source software tools, databases, and resources for single-cell and single-cell-type metabolomics 10.1007/978-1-4939-9831-9_15

Metabolite Extraction and Derivatization of Plasma/ Serum Samples for High Resolution GC-MS- based Metabolomics dx.doi.org/10.17504/protocols.io.723hqgn

Metabolite Extraction and Derivatization of Plasma/ Serum Samples for High Resolution GC-MS- based Metabolomics v1 (protocols.io.723hqgn) 10.17504/protocols.io.723hqgn

Steps for Building an Open Source EI-MS Mass Spectral Library for GC-MS -based Metabolomics dx.doi.org/10.17504/protocols.io.8txhwpn

The chemical exposome of type 2 diabetes mellitus: Opportunities and challenges in the omics era 10.1016/j.dsx.2019.12.001

The Connection and Disconnection Between Microbiome and Metabolome: A Critical Appraisal in Clinical Research 10.1177/1099800420903083

High Resolution GC-Orbitrap-MS Metabolomics Using Both Electron Ionization and Chemical Ionization for Analysis of Human Plasma 10.1021/acs.jproteome.9b00774

Software tools, databases and resources in metabolomics: updates from 2018 to 2019 10.1007/s11306-020-01657-3

Data normalization strategies in metabolomics: Current challenges, approaches, and tools 10.1177/1469066720918446

Short-term effects of the allelochemical umbelliferone on Triticum durum L. metabolism through GC–MS based untargeted metabolomics 10.1016/j.plantsci.2020.110548

Time-course analysis of Streptococcus sanguinis after manganese depletion reveals changes in glycolytic, nucleotide, and redox metabolites 10.1101/2020.08.30.274233

Phytotoxicity, Morphological, and Metabolic Effects of the Sesquiterpenoid Nerolidol on Arabidopsis thaliana Seedling Roots 10.3390/plants9101347

Solute Carrier Family 37 Member 2 (SLC37A2) Negatively Regulates Murine Macrophage Inflammation by Controlling Glycolysis 10.1016/j.isci.2020.101125

De novo mutations across 1,465 diverse genomes reveal mutational insights and reductions in the Amish founder population. 10.1073/pnas.1902766117

Algorithmic Learning for Auto-deconvolution of GC-MS Data to Enable Molecular Networking within GNPS 10.1101/2020.01.13.905091

Auto-deconvolution and molecular networking of gas chromatography–mass spectrometry data 10.1038/s41587-020-0700-3

Time-course analysis of Streptococcus sanguinis after manganese depletion reveals changes in glycolytic and nucleic acid metabolites 10.1007/s11306-021-01795-2

Loss of function of lysosomal acid lipase (LAL) profoundly impacts osteoblastogenesis and increases fracture risk in humans 10.1016/j.bone.2021.115946

New software tools, databases, and resources in metabolomics: updates from 2020 10.1007/s11306-021-01796-1

Advances in high resolution GC-MS technology: a focus on the application of GC-Orbitrap-MS in metabolomics and exposomics for FAIR practices 10.1039/D1AY00173F

Comparative phytochemical analysis and antibacterial efficacy of in vitro and in vivo extracts from East Indian sandalwood tree (Santalum album L.) 10.1111/lam.12005

Madeleine Ernst

Ernst Madeleine

ORCID: 0000-0001-9530-3837

A metabolomic protocol for plant systematics by matrix-assisted laser-desorption/ionization time-of flight mass spectrometry 10.1016/j.aca.2015.01.002

Mass spectrometry in plant metabolomics strategies: From analytical platforms to data acquisition and processing 10.1039/c3np70086k

Mass Spectrometry of flavonoid vicenin-2, based sunlight barriers in Lychnophora species 10.1038/srep04309

Global medicinal uses of Euphorbia L. (Euphorbiaceae) 10.1016/j.jep.2015.10.025

A phylogenetic road map to antimalarial Artemisia species. 10.1016/j.jep.2018.06.030

Using evolutionary tools to search for novel psychoactive plants 10.1017/S1479262116000344

Updates on the genus Euphorbia (Euphorbiaceae) in Santa Catarina, Brazil 0.11646/phytotaxa.298.3.2

Deciphering complex metabolite mixtures by unsupervised and supervised substructure discovery and semi-automated annotation from MS/MS spectra 10.1039/C8FD00235E

Implementations of the chemical structural and compositional similarity metric in R and Python 10.1101/546150

MolNetEnhancer: Enhanced Molecular Networks by Integrating Metabolome Mining and Annotation Tools 10.3390/metabo9070144

Comprehensive mass spectrometry-guided plant specialized metabolite phenotyping reveals metabolic diversity in the cosmopolitan plant family Rhamnaceae 10.1111/tpj.14292

Feature-based Molecular Networking in the GNPS Analysis Environment 10.1101/812404

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