Q115707320

PhD thesis

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Q115707320

Summary

Q115707320 is a doctoral thesis^[1].

Key Facts

Q115707320 authored Adriano Rutz^[2].
Q115707320's instance of is recorded as doctoral thesis^[3].
Q115707320's copyright license is recorded as Creative Commons Attribution-ShareAlike 4.0 International^[4].
Q115707320's DOI is recorded as 10.13097/ARCHIVE-OUVERTE/UNIGE:165668^[5].
Q115707320's language of work or name is recorded as English^[6].
Q115707320's publication date is recorded as +2022-12-14T00:00:00Z^[7].
Q115707320's main subject is recorded as natural product^[8].
Q115707320's main subject is recorded as metabolomics^[9].
Q115707320's main subject is recorded as liquid chromatography-tandem mass spectrometry^[10].
Q115707320's work available at URL is recorded as https://doi.org/10.13097/archive-ouverte/unige:165668^[11].
Q115707320's number of pages is recorded as {'unit': '1', 'amount': '+365'}^[12].
Q115707320's title is recorded as Integrative Analytical and Computational Strategies for Qualitative and Semi-quantitative Plant Metabolome Characterization^[13].
Q115707320's title is recorded as Integrative analytische und computergestützte Strategien zur qualitativen und semiquantitativen Charakterisierung von Pflanzenmetabolomen^[14].
Q115707320's title is recorded as Stratégies analytiques et computationnelles intégratives pour la caractérisation qualitative et semi-quantitative du métabolome végétal^[15].
Q115707320's title is recorded as Strategie analitiche e computazionali integrative per la caratterizzazione qualitativa e semiquantitativa del metaboloma vegetale^[16].
Q115707320's cites work is recorded as Electrostatic axially harmonic orbital trapping: a high-performance technique of mass analysis^[17].
Q115707320's cites work is recorded as The influence of natural products upon drug discovery^[18].
Q115707320's cites work is recorded as Natural products and drug discovery: a survey of stakeholders in industry and academia^[19].
Q115707320's cites work is recorded as Comparison between charged aerosol detection and light scattering detection for the analysis of Leishmania membrane phospholipids^[20].
Q115707320's cites work is recorded as Multiresidue method for determination of 88 pesticides in berry fruits using solid-phase extraction and gas chromatography-mass spectrometry: Determination of 88 pesticides in berries using SPE and GC-MS^[21].
Q115707320's cites work is recorded as The taxonomist - an endangered race. A practical proposal for its survival^[22].
Q115707320's cites work is recorded as How to improve R&D productivity: the pharmaceutical industry's grand challenge^[23].
Q115707320's cites work is recorded as An ITS Phylogeny of Tribe Senecioneae (Asteraceae) and a New Delimitation of Senecio L.^[24].
Q115707320's cites work is recorded as Evaluation of evaporative light-scattering detector for combinatorial library quantitation by reversed phase HPLC.^[25].
Q115707320's cites work is recorded as Drug discovery and natural products: end of an era or an endless frontier?^[26].

Body

Works and Contributions

Q115707320 authored Adriano Rutz^[2].

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Quick Facts

Instance of doctoral thesis

Author Adriano Rutz

Language of work or name English

Publication date December 14, 2022

Properties

Access restriction status open access

Cites work Electrostatic axially harmonic orbital trapping: a high-performance technique of mass analysis, The influence of natural products upon drug discovery, Natural products and drug discovery: a survey of stakeholders in industry and academia, Comparison between charged aerosol detection and light scattering detection for the analysis of Leishmania membrane phospholipids, Multiresidue method for determination of 88 pesticides in berry fruits using solid-phase extraction and gas chromatography-mass spectrometry: Determination of 88 pesticides in berries using SPE and GC-MS, The taxonomist - an endangered race. A practical proposal for its survival, How to improve R&D productivity: the pharmaceutical industry's grand challenge, An ITS Phylogeny of Tribe Senecioneae (Asteraceae) and a New Delimitation of Senecio L., Evaluation of evaporative light-scattering detector for combinatorial library quantitation by reversed phase HPLC., Drug discovery and natural products: end of an era or an endless frontier?, Universal quantification of structurally diverse natural products using an evaporative light scattering detector, Enumeration of 166 billion organic small molecules in the chemical universe database GDB-17., Diethyl Phthalate, a Chemotactic Factor Secreted by Helicobacter pylori, GC-O-MS technique and its applications in food flavor analysis, Miniaturized planar chromatography using office peripherals, Statistical Investigation into the Structural Complementarity of Natural Products and Synthetic Compounds, Identification of an anthraquinone pigment and a hydroxystilbene antibiotic from Xenorhabdus luminescens, The GenusArtemisia: A Comprehensive Review, Universal response model for a corona charged aerosol detector, The pharmaceutical industry and natural products: historical status and new trends, Q91218352, MetSizeR: selecting the optimal sample size for metabolomic studies using an analysis based approach, Automated assembly of a reference taxonomy for phylogenetic data synthesis., Analysis of veterinary antibiotic residues in swine wastewater and environmental water samples using optimized SPE-LC/MS/MS., Strategies for efficient lead structure discovery from natural products., Practical implications of some recent studies in electrospray ionization fundamentals, Toward Merging Untargeted and Targeted Methods in Mass Spectrometry-Based Metabolomics and Lipidomics, Interfacing the Orbitrap Mass Analyzer to an Electrospray Ion Source, Seeking universal detectors for analytical characterizations, The evolving role of natural products in drug discovery, Systematic functional analysis of the yeast genome, Comparison between evaporative light scattering detection and charged aerosol detection for the analysis of saikosaponins., Dereplication strategies in natural product research: How many tools and methodologies behind the same concept?, Discovery and resupply of pharmacologically active plant-derived natural products: A review, The re-emergence of natural products for drug discovery in the genomics era., Comparison of the response of four aerosol detectors used with ultra high pressure liquid chromatography, Bioactive microbial metabolites, HPLC in natural product analysis: the detection issue, Analytical and statistical approaches to metabolomics research, Removal of interfering substances from vegetable extracts prior to the determination of organochlorine pesticide residues, Q112143478, Evybactin is a DNA gyrase inhibitor that selectively kills Mycobacterium tuberculosis, A microbial supply chain for production of the anti-cancer drug vinblastine, Evaluation of galantamine and deconstructed analogs as α7 nAChR and AChE ligands, “Hexing Herbs” in Ethnobotanical Perspective: A Historical Review of the Uses of Anticholinergic Solanaceae Plants in Europe, Techniques for extraction of bioactive compounds from plant materials: A review, Influence of chlorophyll and tannins in plant extracts on cell-based luciferase reporter gene assays, Prevention of UV-light induced E,Z-isomerization of caffeoyl residues in the diacylated anthocyanin, gentiodelphin, by intramolecular stacking, Fungal Transformation of the Tricyclic Antidepressant Amoxapine: Identification of N-Carbomethoxy Compounds Formed as Artifacts by Phosgene in Chloroform used for the Extraction of Metabolites, Rapid GC-FID quantification technique without authentic samples using predicted response factors, Application of high-performance liquid chromatography with charged aerosol detection (LC–CAD) for unified quantification of synthetic cannabinoids in herbal blends and comparison with quantitative NMR results, MassBank: a public repository for sharing mass spectral data for life sciences, Natural expansion of the genetic code, Chasing molecules that were never there: misassigned natural products and the role of chemical synthesis in modern structure elucidation, High-throughput discovery metabolomics, 60 years ago, Francis Crick changed the logic of biology, Plant scientists’ research attention is skewed towards colourful, conspicuous and broadly distributed flowers, Absolute Quantification of the Central Carbon Metabolome in Eight Commonly Applied Prokaryotic and Eukaryotic Model Systems, xMSanalyzer: automated pipeline for improved feature detection and downstream analysis of large-scale, non-targeted metabolomics data, Tutorial for the structure elucidation of small molecules by means of the LSD software, Identifying metabolites by integrating metabolome databases with mass spectrometry cheminformatics., Addressing the Challenges of Structure Elucidation in Natural Products Possessing the Oxirane Moiety, CAMERA: an integrated strategy for compound spectra extraction and annotation of liquid chromatography/mass spectrometry data sets, A method of finding optimal weight factors for compound identification in gas chromatography–mass spectrometry, CFM-ID: a web server for annotation, spectrum prediction and metabolite identification from tandem mass spectra, Genome Mining as New Challenge in Natural Products Discovery, RIKEN tandem mass spectral database (ReSpect) for phytochemicals: A plant-specific MS/MS-based data resource and database, Identification of small molecules using accurate mass MS/MS search, Mass spectrometry and informatics: distribution of molecules in the PubChem database and general requirements for mass accuracy in surface analysis, Optimization and testing of mass spectral library search algorithms for compound identification, Mass spectrometry strategies in metabolomics, Structure Elucidation of Natural Compounds by X-Ray Crystallography, Symbolic Aggregate Approximation Improves Gap Filling in High-Resolution Mass Spectrometry Data Processing, HMDB: the Human Metabolome Database, Circular dichroism calculation for natural products, xMSannotator: An R Package for Network-Based Annotation of High-Resolution Metabolomics Data., A New Golden Age of Natural Products Drug Discovery, MZmine 2: modular framework for processing, visualizing, and analyzing mass spectrometry-based molecular profile data, MetGem software for the generation of molecular networks based on t-SNE algorithm, Ion identity molecular networking for mass spectrometry-based metabolomics in the GNPS environment, Genetics. Getting closer to the whole picture., Computer-aided Dereplication and Structure Elucidation of Natural Products at the University of Reims, antiSMASH: rapid identification, annotation and analysis of secondary metabolite biosynthesis gene clusters in bacterial and fungal genome sequences, Understanding Isotopic Distributions in Mass Spectrometry, BitterDB: taste ligands and receptors database in 2019, Development of a model for classification of toxin-induced lesions using1H NMR spectroscopy of urine combined with pattern recognition, The cryo-EM method microcrystal electron diffraction (MicroED), De Novo Molecular Formula Annotation and Structure Elucidation Using SIRIUS 4, MS2DeepScore: a novel deep learning similarity measure to compare tandem mass spectra, SLAW: A Scalable and Self-Optimizing Processing Workflow for Untargeted LC-MS, MINE 2.0: enhanced biochemical coverage for peak identification in untargeted metabolomics, Mass spectrometry-based metabolomics: a guide for annotation, quantification and best reporting practices, Communicating Confidence of Per- and Polyfluoroalkyl Substance Identification via High-Resolution Mass Spectrometry, Molecular-Formula Determination through Accurate-Mass Analysis: A Forensic Investigation, Genome mining methods to discover bioactive natural products, The NAPRALERT Database as an Aid for Discovery of Novel Bioactive Compounds, ClassyFire: automated chemical classification with a comprehensive, computable taxonomy, The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching, Taxonomists need better access to published data, Assessing Specialized Metabolite Diversity in the Cosmopolitan Plant Genus Euphorbia L, Comprehensive mass spectrometry-guided phenotyping of plant specialized metabolites reveals metabolic diversity in the cosmopolitan plant family Rhamnaceae, Visualization of very large high-dimensional data sets as minimum spanning trees, On disciplinary fragmentation and scientific progress, PubChem 2019 update: improved access to chemical data, The misuse of colour in science communication, One molecular fingerprint to rule them all: drugs, biomolecules, and the metabolome, Save those molecules! Molecular biodiversity and life*, Sachem: a chemical cartridge for high-performance substructure search, The value of universally available raw NMR data for transparency, reproducibility, and integrity in natural product research, Open collaborative writing with Manubot, Repository scale classification and decomposition of tandem mass spectral data, Sixty Challenges – A 2030 Perspective on Natural Products and Medicines Security, ChemmineR: a compound mining framework for R., SmilesDrawer: Parsing and Drawing SMILES-Encoded Molecular Structures Using Client-Side JavaScript, Credit data generators for data reuse, Treeio: An R Package for Phylogenetic Tree Input and Output with Richly Annotated and Associated Data, KNApSAcK: A Comprehensive Species-Metabolite Relationship Database, The FAIR Guiding Principles for scientific data management and stewardship, Ten Simple Rules for Developing Public Biological Databases, Competitive fragmentation modeling of ESI-MS/MS spectra for putative metabolite identification, Bringing Citations and Usage Metrics Together to Make Data Count, Spatial and evolutionary predictability of phytochemical diversity, Convergent evolution in plant specialized metabolism, Deep metabolome annotation in natural products research: towards a virtuous cycle in metabolite identification, FUn: A Framework for Interactive Visualizations of Large, High Dimensional Datasets on the Web., Correlating chemical diversity with taxonomic distance for discovery of natural products in myxobacteria, CFM-ID 3.0: Significantly Improved ESI-MS/MS Prediction and Compound Identification., A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms, Systematic classification of unknown metabolites using high-resolution fragmentation mass spectra, Aporphine Alkaloids. II, Chemical Name to Structure: OPSIN, an Open Source Solution, The Chemical Translation Service--a web-based tool to improve standardization of metabolomic reports, rotl : an R package to interact with the Open Tree of Life data, Cognate and cognitive ecopharmacognosy — in an anthropogenic era, Actinobacteria in natural products research: Progress and prospects, NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products, The stringdist Package for Approximate String Matching, Taxonomy-Focused Natural Product Databases for Carbon-13 NMR-Based Dereplication, Analysis of four-way two-dimensional liquid chromatography-diode array data: application to metabolomics, Combinatorial biosynthesis in plants: A (p)review on its potential and future exploitation, Studies on the Constituents of Swertia japonica. V. : On the Xanthone Constituents of the Plants of Swertia spp, New Secoiridoid Glucosides from Swertia japonica, 3-O-Demethylswertipunicoside from Swertia punicea, The bitter barricading of prostaglandin biosynthesis pathway: understanding the molecular mechanism of selective cyclooxygenase-2 inhibition by amarogentin, a secoiridoid glycoside from Swertia chirayita, Impact of automation on mass spectrometry, Phenolic-linked biochemical rationale for the anti-diabetic properties of Swertia chirayita (Roxb. ex Flem.) Karst, Comparison of core-shell particles and sub-2μm fully porous particles for use as ultrafast second dimension columns in two-dimensional liquid chtomatography, Quantification for non-targeted LC/MS screening without standard substances, CASMI: And the Winner is . ., Mass spectral molecular networking of living microbial colonies, Think Negative: Finding the Best Electrospray Ionization/MS Mode for Your Analyte, Xanthones, flavones and secoiridoids of american Gentiana species, Biological assay challenges from compound solubility: strategies for bioassay optimization, Swertipunicoside. The first bisxanthone C-glycoside, Systems-Level Annotation of a Metabolomics Data Set Reduces 25 000 Features to Fewer than 1000 Unique Metabolites., Studies on the constituents of Swertia japonica Makino II. On the structures of new glycosides, SPLASH, a hashed identifier for mass spectra, Strategies for large-scale targeted metabolomics quantification by liquid chromatography-mass spectrometry, Centrality in social networks conceptual clarification, Software Tools and Approaches for Compound Identification of LC-MS/MS Data in Metabolomics, Revealing the inner workings of the power function algorithm in Charged Aerosol Detection: A simple and effective approach to optimizing power function value for quantitative analysis, Semburins and Swertiols, Novel 2,8-Dioxabicyclo[3.3.1]nonanes and Their Precursory Alcohols, from Swertia japonica Makino, Searching molecular structure databases with tandem mass spectra using CSI:FingerID., High-resolution MS, MS/MS, and UV database of fungal secondary metabolites as a dereplication protocol for bioactive natural products., Computational Prediction of Electron Ionization Mass Spectra to Assist in GC/MS Compound Identification., Fact or artifact: the representativeness of ESI-MS for complex natural organic mixtures, A complex relationship among chemical concentration, detection threshold, and suprathreshold intensity of bitter compounds, Chemical Investigation of Swertia alata, Normalization method for metabolomics data using optimal selection of multiple internal standards, Liquid chromatography/tandem mass spectrometric study and analysis of xanthone and secoiridoid glycoside composition of Swertia chirata, a potent antidiabetic, Crystal structure of 1,5,8-trihydroxyl-3-methoxy xanthone from Swertia chirayita, Unexpected Biosynthetic Precursors of Amarogentin − A Retrobiosynthetic13C NMR Study, Q112189007, matchms - processing and similarity evaluation of mass spectrometry data., Xanthone Biosynthetic Pathway in Plants: A Review, Marine and terrestrial endophytic fungi: a mine of bioactive xanthone compounds, recent progress, limitations, and novel applications, MS2Planner: improved fragmentation spectra coverage in untargeted mass spectrometry by iterative optimized data acquisition, Discrete Fourier transform techniques for noise reduction and digital enhancement of analytical signals, A New RP-HPLC Method for Simultaneous Determination of Amaroswerin, Amarogentin and Andrographolide in a Herbal Drug “Chirayata”, Use of Natural Products as Chemical Library for Drug Discovery and Network Pharmacology, Ultraviolet Photodissociation Mass Spectrometry for Analysis of Biological Molecules, Q108003603, TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine, Relevance of omission tests to determine flavour-active compounds in food, Review on natural products databases: where to find data in 2020, Formatting Open Science: agilely creating multiple document formats for academic manuscripts with Pandoc Scholar, Comprehensive Toxic Plants-Phytotoxins Database and Its Application in Assessing Aquatic Micropollution Potential, Secoiridoids and xanthones in the genus Centaurium, A new secoiridoid glucoside, amaronitidin, from the Peruvian folk medicine "Hercampuri" (Gentianella nitida)., Quantitative studies, taste reconstitution, and omission experiments on the key taste compounds in morel mushrooms (Morchella deliciosa Fr.)., Q95643469, Pseudoabsence generation strategies for species distribution models, UniFrac: an effective distance metric for microbial community comparison, Q104590856, TMDB: a literature-curated database for small molecular compounds found from tea., Alkamid database: Chemistry, occurrence and functionality of plant N-alkylamides., Carotenoids Database: structures, chemical fingerprints and distribution among organisms, Recent advances in ion mobility-mass spectrometry for improved structural characterization of glycans and glycoconjugates, Q110656312, Development of RIKEN Plant Metabolome MetaDatabase, Enhancing untargeted metabolomics using metadata-based source annotation, Q115317009, Chemotaxonomical investigations of the genera Blackstonia and Centaurium (Gentianaceae), Origin and Function of Structural Diversity in the Plant Specialized Metabolome, Ontologies4Chem: the landscape of ontologies in chemistry, Understanding sweetness of dry wines: First evidence of astilbin isomers in red wines and quantitation in a one-century range of vintages, Sinecatechins: Effects on HPV-Induced Enzymes Involved in Inflammatory Mediator Generation, Analytical controls in drug metabolic studies. II. Artifact formation during chloroform extraction of drugs and metabolites with amine substituents, Metabolomics – the link between genotypes and phenotypes, Swertia spp: a source of bitter compounes for medicinal use, Highlighting the anti-carcinogenic potential of an ayurvedic medicinal plant, Swertia Chirata, PubChem in 2021: new data content and improved web interfaces, Crofelemer for the treatment of chronic diarrhea in patients living with HIV/AIDS, Sample size calculation in metabolic phenotyping studies, Evidence-Based Phytotherapy in Europe: Where Do We Stand?, Computational methods and tools for binding site recognition between proteins and small molecules: from classical geometrical approaches to modern machine learning strategies, Multiple ionization mass spectrometry strategy used to reveal the complexity of metabolomics, Lycotetrastine A, a novel hexacyclic alkaloid from Huperzia tetrasticha, Can Invalid Bioactives Undermine Natural Product-Based Drug Discovery?, The Orbitrap: a new mass spectrometer, Feeling Nature's PAINS: Natural Products, Natural Product Drugs, and Pan Assay Interference Compounds (PAINS)., Innovation in Phytotherapy: Is a New Regulation the Feasible Perspective in Europe?, A nebulizer interface for liquid chromatography - Flame ionization detection: Development and validation, Are We Losing the Science of Taxonomy?, MS/MS spectral tag-based annotation of non-targeted profile of plant secondary metabolites, Thin-layer chromatography with biological detection in phytochemistry, Method development for a quantitative analysis performed without any standard using an evaporative light-scattering detector, The number of known plants species in the world and its annual increase, The discovery of artemisinin (qinghaosu) and gifts from Chinese medicine, The multi-herbal drug STW 5 (Iberogast) has prosecretory action in the human intestine., Nobel Lecture. The purine path to chemotherapy, Natural product derived privileged scaffolds in drug discovery, Teixobactin kills bacteria by a two-pronged attack on the cell envelope, Secondary Metabolites as Plant Traits: Current Assessment and Future Perspectives, A lipidome atlas in MS-DIAL 4, Correction of mass calibration gaps in liquid chromatography-mass spectrometry metabolomics data, Prediction of HPLC retention index using artificial neural networks and IGroup E-state indices, Impact of matrix effects and ionization efficiency in non-quantitative untargeted metabolomics, Plant metabolomics: large-scale phytochemistry in the functional genomics era., CliqueMS: A computational tool for annotating in-source metabolite ions from LC-MS untargeted metabolomics data based on a coelution similarity network, Advances in computational metabolomics and databases deepen the understanding of metabolisms, Spec2Vec: Improved mass spectral similarity scoring through learning of structural relationships, NMR of natural products at the ‘nanomole-scale’, MicroED in natural product and small molecule research, ChEMBL: a large-scale bioactivity database for drug discovery, Linking genomics and metabolomics to chart specialized metabolic diversity, Metabolite annotations based on the integration of mass spectral information, ThermoRawFileParser: Modular, Scalable, and Cross-Platform RAW File Conversion, MSnbase-an R/Bioconductor package for isobaric tagged mass spectrometry data visualization, processing and quantitation, A quick guide to software licensing for the scientist-programmer, Two dimensional NMR spectroscopic approaches for exploring plant metabolome: A review, The expanding role of mass spectrometry in metabolite profiling and characterization, Probabilistic Framework for Integration of Mass Spectrum and Retention Time Information in Small Molecule Identification, CFM-ID 4.0: More Accurate ESI-MS/MS Spectral Prediction and Compound Identification, The remodel of the “central dogma”: a metabolomics interaction perspective, Construction of Comprehensive Flavonoid Analysis Tool by Using UV‐vis Spectra Library, In‐house Database, and Chemometrics, Unlocking plant metabolic diversity: A (pan)-genomic view, Seven Golden Rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry, PUG-SOAP and PUG-REST: web services for programmatic access to chemical information in PubChem, Hydrogen Rearrangement Rules: Computational MS/MS Fragmentation and Structure Elucidation Using MS-FINDER Software, Diversity measurement combining relative abundances and taxonomic distinctiveness of species, ReDU: a framework to find and reanalyze public mass spectrometry data, Micromolecular Evolution, Systematics and Ecology, Dissemination of original NMR data enhances reproducibility and integrity in chemical research, Chemotaxonomie der Pflanzen, Pharmacognosy in the digital era: shifting to contextualized metabolomics, Bias in peer review, Welcome to the Tidyverse, All natural, SciPy 1.0—Fundamental Algorithms for Scientific Computing in Python, InChI - the worldwide chemical structure identifier standard, Chemical fingerprinting for the evaluation of unintended secondary metabolic changes in transgenic food crops, The TRUST Principles for digital repositories, A biosynthetically informed distance measure to compare secondary metabolite profiles., MIBiG 2.0: a repository for biosynthetic gene clusters of known function, Recent breakthroughs in metabolomics promise to reveal the cryptic chemical traits that mediate plant community composition, character evolution and lineage diversification., Liquid-chromatography retention order prediction for metabolite identification, ggalluvial: Layered Grammar for Alluvial Plots, Open Data in Science, The Natural Products Atlas 2.0: a database of microbially-derived natural products, Unexpected low-dose toxicity of the universal solvent DMSO., Oleanene type triterpenes from Plumeria rubra, Charged aerosol detector response modeling for fatty acids based on experimental settings and molecular features: a machine learning approach, UPLC-MS-ELSD-PDA as a powerful dereplication tool to facilitate compound identification from small-molecule natural product libraries, How close are we to complete annotation of metabolomes?, Effects of eluent temperature and elution bandwidth on detection response for aerosol-based detectors, Two New Xanthone Glucosides from Swertia mussotii Franch, Assessment of systemic interaction between Swertia chirata extract and its Bioactive constituents in rabbits, Swertane triterpenoids from Swertia chirata, A Review of Swertia chirayita (Gentianaceae) as a Traditional Medicinal Plant, Chemical constituents of Swertia paniculata, Qualitative and quantitative analysis of the unsaponifiable fraction of vegetable oils by using comprehensive 2D GC with dual MS/FID detection, Deep Learning for the Precise Peak Detection in High-Resolution LC-MS Data, Production of amarogentin in root cultures of Swertia chirata, Chemical constituents of the gentianaceae V: tetraoxygenated xanthones of Swertia chirata Buch.-Ham, MSnbase, efficient and elegant R-based processing and visualisation of raw mass spectrometry data, Studies on the constituents of medicinal and related plants in sri lanka. I. New triterpenes from Hedyotis lawsoniae., Peak purity assessment in liquid chromatography-mass spectrometry, Neuroprotective Xanthone Glycosides from Swertia punicea, High-confidence structural annotation of metabolites absent from spectral libraries, Deep Learning-Assisted Peak Curation for Large-Scale LC-MS Metabolomics, foodMASST a mass spectrometry search tool for foods and beverages, Eight key rules for successful data‐dependent acquisition in mass spectrometry‐based metabolomics, Deep kernel learning improves molecular fingerprint prediction from tandem mass spectra, Automating and extending comprehensive two-dimensional gas chromatography data processing by interfacing open-source and commercial software, A learned embedding for efficient joint analysis of millions of mass spectra, Publisher Correction: Database-independent molecular formula annotation using Gibbs sampling through ZODIAC, SANCDB: a South African natural compound database, Chemical Space and Biological Target Network of Anti-Inflammatory Natural Products, NANPDB: A Resource for Natural Products from Northern African Sources, Residual Complexity Does Impact Organic Chemistry and Drug Discovery: The Case of Rufomyazine and Rufomycin., Assessing the effects of pseudo-absences on predictive distribution model performance, NuBBEDB: an updated database to uncover chemical and biological information from Brazilian biodiversity, StreptomeDB 2.0--an extended resource of natural products produced by streptomycetes, Taste-guided isolation of sweet-tasting compounds from grape seeds, structural elucidation and identification in wines, Q106516421, MetaboLights: a resource evolving in response to the needs of its scientific community, BioPhytMol: a drug discovery community resource on anti-mycobacterial phytomolecules and plant extracts, Chemically informed analyses of metabolomics mass spectrometry data with Qemistree, Q115517760, Recueil direct de distances sensorielles : application à l'évaluation de dix vins blancs du Val-de-Loire, INDSCAL model: geometrical interpretation and methodology, Dereplication: racing to speed up the natural products discovery process., The Essential Medicinal Chemistry of Curcumin, Thin-layer chromatography: challenges and opportunities, Cox-2 inhibitory effects of naturally occurring and modified fatty acids, A new antibiotic kills pathogens without detectable resistance, Basic rules for the interpretation of atmospheric pressure ionization mass spectra of small molecules, India needs more plant taxonomists, Selective Chlorophyll Removal Method to "Degreen" Botanical Extracts, In silico design and search for acetylcholinesterase inhibitors in Alzheimer's disease with a suitable pharmacokinetic profile and low toxicity., Modern Phenotypic Drug Discovery Is a Viable, Neoclassic Pharma Strategy, Are medicinal plants polluted with phthalates?, The Globalization of Traditional Medicines: Perspectives Related to the European Union Regulatory Environment, Dereplication of peptidic natural products through database search of mass spectra, An integrative omics perspective for the analysis of chemical signals in ecological interactions, WikiPathways: a multifaceted pathway database bridging metabolomics to other omics research, Sharing and community curation of mass spectrometry data with Global Natural Products Social Molecular Networking, iMet: A Network-Based Computational Tool To Assist in the Annotation of Metabolites from Tandem Mass Spectra., A cross-platform toolkit for mass spectrometry and proteomics, StreptomeDB 3.0: an updated compendium of streptomycetes natural products, SIRIUS: decomposing isotope patterns for metabolite identification, Using MetaboAnalyst 5.0 for LC–HRMS spectra processing, multi-omics integration and covariate adjustment of global metabolomics data, The rawrr R Package: Direct Access to Orbitrap Data and Beyond, SIRIUS 4: a rapid tool for turning tandem mass spectra into metabolite structure information, Making your database available through Wikipedia: the pros and cons, Interoperable chemical structure search service, Method transfer for fast liquid chromatography in pharmaceutical analysis: application to short columns packed with small particle. Part II: gradient experiments, Robustifying Scholia: paving the way for knowledge discovery and research assessment through Wikidata, Spectral library generating function for assessing spectrum-spectrum match significance, WikiPathways: connecting communities, An update on PUG-REST: RESTful interface for programmatic access to PubChem, Plant Secondary Metabolite Diversity and Species Interactions, COCONUT online: Collection of Open Natural Products database, ggtreeExtra: Compact Visualization of Richly Annotated Phylogenetic Data, Q113009731, nucleR: a package for non-parametric nucleosome positioning, Contents of therapeutic metabolites in Swertia chirayita correlate with the expression profiles of multiple genes in corresponding biosynthesis pathways, Chemical constituents of Swertia kouitchensis Franch., X-Ray crystal structure of swertanone, a triterpene of new skeletal type from Swertia chirata Buch.-Ham., Direct-EI in LC-MS: towards a universal detector for small-molecule applications., Targeted proteomic quantification on quadrupole-orbitrap mass spectrometer., Identifying Small Molecules via High Resolution Mass Spectrometry: Communicating Confidence, Q109715863, SIMILE enables alignment of tandem mass spectra with statistical significance, An integrated method for spectrum extraction and compound identification from gas chromatography/mass spectrometry data, New software tools, databases, and resources in metabolomics: updates from 2020, Peak capacity in chromatography, NPASS: natural product activity and species source database for natural product research, discovery and tool development, Use of untargeted LC-MS metabolome to discriminate Italian mono-varietal red wines, produced in their different terroirs, NPCARE: database of natural products and fractional extracts for cancer regulation, Search for Bitter Principles in Chironia Species by LC-MS and Isolation of a New Secoiridoid Diglycoside from Chironia krebsii, BIOFACQUIM: A Mexican Compound Database of Natural Products, ProCarDB: a database of bacterial carotenoids, How stereochemistry influences the taste of wine: Isolation, characterization and sensory evaluation of lyoniresinol stereoisomers, Computational Metabolomics: From Spectra to Knowledge (Dagstuhl Seminar 22181), Classifying natural products from plants, fungi or bacteria using the COCONUT database and machine learning, Development and Validation of an Analytical Method Based on HPLC-ELSD for the Simultaneous Determination of Rosmarinic Acid, Carnosol, Carnosic Acid, Oleanolic Acid and Ursolic Acid in Rosemary, Drugs from emasculated hormones: the principle of syntopic antagonism, Unraveling the Mechanism of Electrospray Ionization, Isolation of opioid-active compounds from Tabernaemontana pachysiphon leaves, Malycorins A--C, New lycopodium alkaloids from Lycopodium phlegmaria, Natural products: A continuing source of novel drug leads, Natural products in drug discovery: advances and opportunities, Accelerating 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Imported from wholeness_audit_2026-05-02_v2

Main subject natural product, metabolomics, liquid chromatography-tandem mass spectrometry

Number of pages unit: 1, amount: +365

Online access status closed user group, open access

Thesis committee member Jean-Luc Wolfender, Nicola Zamboni, Youssef Daali, Judith M Rollinger

Thesis submitted to University of Geneva

Title Integrative Analytical and Computational Strategies for Qualitative and Semi-quantitative Plant Metabolome Characterization, Integrative analytische und computergestützte Strategien zur qualitativen und semiquantitativen Charakterisierung von Pflanzenmetabolomen, Stratégies analytiques et computationnelles intégratives pour la caractérisation qualitative et semi-quantitative du métabolome végétal, Strategie analitiche e computazionali integrative per la caratterizzazione qualitativa e semiquantitativa del metaboloma vegetale

Work available at url doi.org

External References (2)

Doi 10.13097/ARCHIVE-OUVERTE/UNIGE:165668

Urn-nbn urn:nbn:ch:unige-1656680

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[1] ↑ Q115707320 is an instance of doctoral thesis (Q187685) [P31, primary]. Wikidata. wikidata.org.

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