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
Gaud Dervilly-Pinel
Dervilly-Pinel Gaud / Pinel Gaud
ORCID: 0000-0002-1867-0008
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Roman Borisov
Borisov Roman
ORCID: 0000-0002-8203-7055
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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[ 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[ 1,6]undec-9-enes). Isolation and Identification of 5-Aza-2-oxatricyclo[,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
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
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
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: 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/
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
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
Standards for Reporting Metabolomics Data in Phytomedicine Research 10.17605/
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/
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
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Steps for Building an Open Source EI-MS Mass Spectral Library for GC-MS -based Metabolomics
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
Repository-scale Co- and Re-analysis of Tandem Mass Spectrometry Data 10.1101/750471
Algorithmic Learning for Auto-deconvolution of GC-MS Data to Enable Molecular Networking within GNPS 10.1101/2020.01.13.905091
Reproducible Molecular Networking Of Untargeted Mass Spectrometry Data Using GNPS. 10.26434/chemrxiv.9333212.v1
Gestational-age-dependent development of the neonatal metabolome 10.1101/2020.03.27.20045534
Untargeted metabolomic study of autism in newborn screening samples: a pilot study 10.1101/2020.04.17.20069153
Chemically-informed Analyses of Metabolomics Mass Spectrometry Data with Qemistree 10.1101/2020.05.04.077636
Thapsigargins and induced chemical defence in Thapsia garganica 10.1007/s00049-020-00315-3
The ant fungus garden acts as an external digestive system 10.1101/2020.11.18.389361
Discovery of Urinary Biomarkers of Seaweed Intake Using Untargeted LC–MS Metabolomics in a Three-Way Cross-Over Human Study 10.3390/metabo11010011
Combined Urinary Biomarkers to Assess Coffee Intake Using Untargeted Metabolomics: Discovery in Three Pilot Human Intervention Studies and Validation in Cross-Sectional Studies 10.1021/acs.jafc.1c01155
Chemical Gradients of Plant Substrates in an Atta texana Fungus Garden 10.1128/mSystems.00601-21