(Q115707320)

English

Integrative Analytical and Computational Strategies for Qualitative and Semi-quantitative Plant Metabolome Characterization

PhD thesis

In more languages

Statements

doctoral thesis

1 reference

https://doi.org/10.13097/archive-ouverte/unige:165668

Integrative Analytical and Computational Strategies for Qualitative and Semi-quantitative Plant Metabolome Characterization (English)

1 reference

https://doi.org/10.13097/archive-ouverte/unige:165668

Integrative analytische und computergestützte Strategien zur qualitativen und semiquantitativen Charakterisierung von Pflanzenmetabolomen (German)

1 reference

https://doi.org/10.13097/archive-ouverte/unige:165668

Stratégies analytiques et computationnelles intégratives pour la caractérisation qualitative et semi-quantitative du métabolome végétal (French)

1 reference

https://doi.org/10.13097/archive-ouverte/unige:165668

Strategie analitiche e computazionali integrative per la caratterizzazione qualitativa e semiquantitativa del metaboloma vegetale (Italian)

1 reference

https://doi.org/10.13097/archive-ouverte/unige:165668

natural product

0 references

0 references

mass spectrometry

0 references

0 references

dissertation submitted to

University of Geneva

0 references

copyright holder

0 references

language of work or name

0 references

publication date

14 December 2022

0 references

number of pages

365

0 references

full work available at URL

https://doi.org/10.13097/archive-ouverte/unige:165668

0 references

copyright license

Creative Commons Attribution-ShareAlike 4.0 International

0 references

copyright status

0 references

online access status

closed user group

14 December 2022

14 November 2024

reason for deprecated rank

deprecated by source

0 references

14 November 2024

0 references

closed user group

14 December 2022

6 October 2023

reason for preferred rank

most recent value

0 references

6 October 2023

reason for preferred rank

most recent value

0 references

access restriction status

0 references

thesis committee member

Jean-Luc Wolfender

0 references

0 references

0 references

Judith M Rollinger

0 references

Electrostatic axially harmonic orbital trapping: a high-performance technique of mass analysis

0 references

The influence of natural products upon drug discovery

0 references

Natural products and drug discovery: a survey of stakeholders in industry and academia

0 references

Comparison between charged aerosol detection and light scattering detection for the analysis of Leishmania membrane phospholipids

0 references

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

0 references

The taxonomist - an endangered race. A practical proposal for its survival

0 references

How to improve R&D productivity: the pharmaceutical industry's grand challenge

0 references

An ITS Phylogeny of Tribe Senecioneae (Asteraceae) and a New Delimitation of Senecio L.

0 references

Evaluation of evaporative light-scattering detector for combinatorial library quantitation by reversed phase HPLC.

0 references

Drug discovery and natural products: end of an era or an endless frontier?

0 references

Universal quantification of structurally diverse natural products using an evaporative light scattering detector

0 references

Enumeration of 166 billion organic small molecules in the chemical universe database GDB-17.

0 references

Diethyl phthalate, a chemotactic factor secreted by Helicobacter pylori

0 references

GC-O-MS technique and its applications in food flavor analysis

0 references

Miniaturized planar chromatography using office peripherals

0 references

Statistical Investigation into the Structural Complementarity of Natural Products and Synthetic Compounds

0 references

Identification of an anthraquinone pigment and a hydroxystilbene antibiotic from Xenorhabdus luminescens.

0 references

The genus Artemisia: a comprehensive review

0 references

Universal response model for a corona charged aerosol detector

0 references

The pharmaceutical industry and natural products: historical status and new trends

0 references

Taxonomically Informed Scoring Enhances Confidence in Natural Products Annotation

0 references

MetSizeR: selecting the optimal sample size for metabolomic studies using an analysis based approach

0 references

Automated assembly of a reference taxonomy for phylogenetic data synthesis.

0 references

Analysis of veterinary antibiotic residues in swine wastewater and environmental water samples using optimized SPE-LC/MS/MS.

0 references

Strategies for efficient lead structure discovery from natural products.

0 references

Practical implications of some recent studies in electrospray ionization fundamentals

0 references

Toward Merging Untargeted and Targeted Methods in Mass Spectrometry-Based Metabolomics and Lipidomics

0 references

Interfacing the Orbitrap Mass Analyzer to an Electrospray Ion Source

0 references

Seeking universal detectors for analytical characterizations

0 references

The evolving role of natural products in drug discovery

0 references

Systematic functional analysis of the yeast genome

0 references

Comparison between evaporative light scattering detection and charged aerosol detection for the analysis of saikosaponins.

0 references

Dereplication strategies in natural product research: How many tools and methodologies behind the same concept?

0 references

Discovery and resupply of pharmacologically active plant-derived natural products: A review

0 references

The re-emergence of natural products for drug discovery in the genomics era.

0 references

Comparison of the response of four aerosol detectors used with ultra high pressure liquid chromatography

0 references

Bioactive microbial metabolites

0 references

HPLC in natural product analysis: the detection issue

0 references

Analytical and statistical approaches to metabolomics research

0 references

Removal of interfering substances from vegetable extracts prior to the determination of organochlorine pesticide residues

0 references

The LOTUS initiative for open knowledge management in natural products research

0 references

Evybactin is a DNA gyrase inhibitor that selectively kills Mycobacterium tuberculosis

0 references

A microbial supply chain for production of the anti-cancer drug vinblastine

0 references

Evaluation of galantamine and deconstructed analogs as α7 nAChR and AChE ligands

0 references

“Hexing Herbs” in Ethnobotanical Perspective: A Historical Review of the Uses of Anticholinergic Solanaceae Plants in Europe

0 references

Techniques for extraction of bioactive compounds from plant materials: A review

0 references

Influence of chlorophyll and tannins in plant extracts on cell-based luciferase reporter gene assays

0 references

Prevention of UV-light induced E,Z-isomerization of caffeoyl residues in the diacylated anthocyanin, gentiodelphin, by intramolecular stacking

0 references

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

0 references

Rapid GC-FID quantification technique without authentic samples using predicted response factors

0 references

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

0 references

MassBank: a public repository for sharing mass spectral data for life sciences

0 references

Natural expansion of the genetic code

0 references

Chasing molecules that were never there: misassigned natural products and the role of chemical synthesis in modern structure elucidation

0 references

High-throughput discovery metabolomics

0 references

60 years ago, Francis Crick changed the logic of biology

0 references

Plant scientists’ research attention is skewed towards colourful, conspicuous and broadly distributed flowers

0 references

Absolute Quantification of the Central Carbon Metabolome in Eight Commonly Applied Prokaryotic and Eukaryotic Model Systems

0 references

xMSanalyzer: automated pipeline for improved feature detection and downstream analysis of large-scale, non-targeted metabolomics data

0 references

Tutorial for the structure elucidation of small molecules by means of the LSD software

0 references

Identifying metabolites by integrating metabolome databases with mass spectrometry cheminformatics.

0 references

Addressing the Challenges of Structure Elucidation in Natural Products Possessing the Oxirane Moiety

0 references

CAMERA: an integrated strategy for compound spectra extraction and annotation of liquid chromatography/mass spectrometry data sets

0 references

A method of finding optimal weight factors for compound identification in gas chromatography-mass spectrometry

0 references

CFM-ID: a web server for annotation, spectrum prediction and metabolite identification from tandem mass spectra

0 references

Genome Mining as New Challenge in Natural Products Discovery

0 references

RIKEN tandem mass spectral database (ReSpect) for phytochemicals: A plant-specific MS/MS-based data resource and database

0 references

Identification of small molecules using accurate mass MS/MS search

0 references

Mass spectrometry and informatics: distribution of molecules in the PubChem database and general requirements for mass accuracy in surface analysis.

0 references

Optimization and testing of mass spectral library search algorithms for compound identification

0 references

Mass spectrometry strategies in metabolomics

0 references

Structure elucidation of natural compounds by X-ray crystallography

0 references

Symbolic Aggregate Approximation Improves Gap Filling in High-Resolution Mass Spectrometry Data Processing

0 references

HMDB: the Human Metabolome Database

0 references

Circular dichroism calculation for natural products

0 references

xMSannotator: An R Package for Network-Based Annotation of High-Resolution Metabolomics Data.

0 references

A New Golden Age of Natural Products Drug Discovery

0 references

MZmine 2: modular framework for processing, visualizing, and analyzing mass spectrometry-based molecular profile data

0 references

MetGem software for the generation of molecular networks based on t-SNE algorithm

0 references

Ion identity molecular networking for mass spectrometry-based metabolomics in the GNPS environment

0 references

Genetics. Getting closer to the whole picture.

0 references

Computer-aided Dereplication and Structure Elucidation of Natural Products at the University of Reims

0 references

antiSMASH: rapid identification, annotation and analysis of secondary metabolite biosynthesis gene clusters in bacterial and fungal genome sequences

0 references

Understanding Isotopic Distributions in Mass Spectrometry

0 references

BitterDB: taste ligands and receptors database in 2019

0 references

Development of a model for classification of toxin-induced lesions using1H NMR spectroscopy of urine combined with pattern recognition

0 references

The cryo-EM method microcrystal electron diffraction (MicroED)

0 references

De Novo Molecular Formula Annotation and Structure Elucidation Using SIRIUS 4

0 references

MS2DeepScore: a novel deep learning similarity measure to compare tandem mass spectra

0 references

SLAW: A Scalable and Self-Optimizing Processing Workflow for Untargeted LC-MS

0 references

MINE 2.0: enhanced biochemical coverage for peak identification in untargeted metabolomics

0 references

Mass spectrometry-based metabolomics: a guide for annotation, quantification and best reporting practices

0 references

Communicating Confidence of Per- and Polyfluoroalkyl Substance Identification via High-Resolution Mass Spectrometry

0 references

Molecular-Formula Determination through Accurate-Mass Analysis: A Forensic Investigation

0 references

Genome mining methods to discover bioactive natural products

0 references

The NAPRALERT Database as an Aid for Discovery of Novel Bioactive Compounds

0 references

ClassyFire: automated chemical classification with a comprehensive, computable taxonomy

0 references

The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching

0 references

Taxonomists need better access to published data.

0 references

Assessing Specialized Metabolite Diversity in the Cosmopolitan Plant Genus Euphorbia L

0 references

Comprehensive mass spectrometry-guided phenotyping of plant specialized metabolites reveals metabolic diversity in the cosmopolitan plant family Rhamnaceae

0 references

Visualization of very large high-dimensional data sets as minimum spanning trees

0 references

On disciplinary fragmentation and scientific progress

0 references

PubChem 2019 update: improved access to chemical data

0 references

The misuse of colour in science communication

0 references

One molecular fingerprint to rule them all: drugs, biomolecules, and the metabolome

0 references

Save those molecules! Molecular biodiversity and life*

0 references

Sachem: a chemical cartridge for high-performance substructure search.

0 references

The value of universally available raw NMR data for transparency, reproducibility, and integrity in natural product research

0 references

Open collaborative writing with Manubot

0 references

Repository scale classification and decomposition of tandem mass spectral data

0 references

Sixty Challenges – A 2030 Perspective on Natural Products and Medicines Security

0 references

ChemmineR: a compound mining framework for R.

0 references

SmilesDrawer: Parsing and Drawing SMILES-Encoded Molecular Structures Using Client-Side JavaScript.

0 references

Credit data generators for data reuse

0 references

Treeio: An R Package for Phylogenetic Tree Input and Output with Richly Annotated and Associated Data

0 references

KNApSAcK: A Comprehensive Species-Metabolite Relationship Database

0 references

The FAIR Guiding Principles for scientific data management and stewardship

0 references

Ten Simple Rules for Developing Public Biological Databases

0 references

Competitive fragmentation modeling of ESI-MS/MS spectra for putative metabolite identification

0 references

Bringing Citations and Usage Metrics Together to Make Data Count

0 references

Spatial and evolutionary predictability of phytochemical diversity

0 references

Convergent evolution in plant specialized metabolism

0 references

Deep metabolome annotation in natural products research: towards a virtuous cycle in metabolite identification

0 references

FUn: A Framework for Interactive Visualizations of Large, High Dimensional Datasets on the Web.

0 references

Correlating chemical diversity with taxonomic distance for discovery of natural products in myxobacteria.

0 references

CFM-ID 3.0: Significantly Improved ESI-MS/MS Prediction and Compound Identification.

0 references

A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms

0 references

Systematic classification of unknown metabolites using high-resolution fragmentation mass spectra

0 references

Aporphine Alkaloids. II

0 references

Chemical Name to Structure: OPSIN, an Open Source Solution

0 references

The Chemical Translation Service--a web-based tool to improve standardization of metabolomic reports

0 references

rotl : an R package to interact with the Open Tree of Life data

0 references

Cognate and cognitive ecopharmacognosy — in an anthropogenic era

0 references

Actinobacteria in natural products research: Progress and prospects

0 references

NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products

0 references

The stringdist Package for Approximate String Matching

0 references

Taxonomy-Focused Natural Product Databases for Carbon-13 NMR-Based Dereplication

0 references

Analysis of four-way two-dimensional liquid chromatography-diode array data: application to metabolomics

0 references

Combinatorial biosynthesis in plants: a (p)review on its potential and future exploitation

0 references

Studies on the Constituents of Swertia japonica. V. : On the Xanthone Constituents of the Plants of Swertia spp

0 references

New Secoiridoid Glucosides fromSwertia japonica

0 references

3-O-Demethylswertipunicoside from Swertia punicea

0 references

The bitter barricading of prostaglandin biosynthesis pathway: understanding the molecular mechanism of selective cyclooxygenase-2 inhibition by amarogentin, a secoiridoid glycoside from Swertia chirayita

0 references

Impact of automation on mass spectrometry

0 references

Phenolic-linked biochemical rationale for the anti-diabetic properties of Swertia chirayita (Roxb. ex Flem.) Karst

0 references

Comparison of core-shell particles and sub-2μm fully porous particles for use as ultrafast second dimension columns in two-dimensional liquid chtomatography

0 references

Quantification for non-targeted LC/MS screening without standard substances

0 references

CASMI: And the Winner is . .

0 references

Mass spectral molecular networking of living microbial colonies

0 references

Think Negative: Finding the Best Electrospray Ionization/MS Mode for Your Analyte.

0 references

Xanthones, flavones and secoiridoids of american Gentiana species

0 references

Biological assay challenges from compound solubility: strategies for bioassay optimization

0 references

Swertipunicoside. The first bisxanthone C-glycoside

0 references

Systems-Level Annotation of a Metabolomics Data Set Reduces 25 000 Features to Fewer than 1000 Unique Metabolites.

0 references

Studies on the constituents of Swertia japonica Makino II. On the structures of new glycosides

0 references

SPLASH, a hashed identifier for mass spectra

0 references

Strategies for large-scale targeted metabolomics quantification by liquid chromatography-mass spectrometry

0 references

Centrality in social networks conceptual clarification

0 references

Software Tools and Approaches for Compound Identification of LC-MS/MS Data in Metabolomics

0 references

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

0 references

Semburins and Swertiols, Novel 2,8-Dioxabicyclo[3.3.1]nonanes and Their Precursory Alcohols, fromSwertia japonicaMakino

0 references

Searching molecular structure databases with tandem mass spectra using CSI:FingerID.

0 references

High-resolution MS, MS/MS, and UV database of fungal secondary metabolites as a dereplication protocol for bioactive natural products.

0 references

Computational Prediction of Electron Ionization Mass Spectra to Assist in GC/MS Compound Identification.

0 references

Fact or artifact: the representativeness of ESI-MS for complex natural organic mixtures

0 references

A complex relationship among chemical concentration, detection threshold, and suprathreshold intensity of bitter compounds.

0 references

Chemical Investigation of Swertia alata

0 references

Normalization method for metabolomics data using optimal selection of multiple internal standards

0 references

Liquid chromatography/tandem mass spectrometric study and analysis of xanthone and secoiridoid glycoside composition of Swertia chirata, a potent antidiabetic.

0 references

Crystal structure of 1,5,8-trihydroxyl-3-methoxy xanthone from Swertia chirayita

0 references

Unexpected Biosynthetic Precursors of Amarogentin − A Retrobiosynthetic13C NMR Study

0 references

Combining Activity Profiling with Advanced Annotation to Accelerate the Discovery of Natural Products Targeting Oncogenic Signaling in Melanoma

0 references

matchms - processing and similarity evaluation of mass spectrometry data.

0 references

Xanthone Biosynthetic Pathway in Plants: A Review

0 references

Marine and terrestrial endophytic fungi: a mine of bioactive xanthone compounds, recent progress, limitations, and novel applications

0 references

MS2Planner: improved fragmentation spectra coverage in untargeted mass spectrometry by iterative optimized data acquisition

0 references

Discrete Fourier transform techniques for noise reduction and digital enhancement of analytical signals

0 references

A New RP-HPLC Method for Simultaneous Determination of Amaroswerin, Amarogentin and Andrographolide in a Herbal Drug “Chirayata”

0 references

Use of natural products as chemical library for drug discovery and network pharmacology

0 references

Ultraviolet Photodissociation Mass Spectrometry for Analysis of Biological Molecules

0 references

Drug Repurposing to Identify a Synergistic High-Order Drug Combination to Treat Sunitinib-Resistant Renal Cell Carcinoma

0 references

TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine

0 references

Relevance of omission tests to determine flavour-active compounds in food

0 references

Review on natural products databases: where to find data in 2020

0 references

Formatting Open Science: agilely creating multiple document formats for academic manuscripts with Pandoc Scholar

0 references

Comprehensive Toxic Plants-Phytotoxins Database and Its Application in Assessing Aquatic Micropollution Potential

0 references

Secoiridoids and xanthones in the genus Centaurium

0 references

A new secoiridoid glucoside, amaronitidin, from the Peruvian folk medicine "Hercampuri" (Gentianella nitida).

0 references

Quantitative studies, taste reconstitution, and omission experiments on the key taste compounds in morel mushrooms (Morchella deliciosa Fr.).

0 references

Antiseizure potential of the ancient Greek medicinal plant Helleborus odorus subsp. cyclophyllus and identification of its main active principles

0 references

Pseudoabsence generation strategies for species distribution models

0 references

UniFrac: an effective distance metric for microbial community comparison

0 references

Phytochemical analysis of the methanolic leaves extract of Niedenzuella multiglandulosa (Malpighiaceae), a plant species toxic to cattle in Brazil

0 references

TMDB: a literature-curated database for small molecular compounds found from tea.

0 references

Alkamid database: Chemistry, occurrence and functionality of plant N-alkylamides.

0 references

Carotenoids Database: structures, chemical fingerprints and distribution among organisms

0 references

Recent advances in ion mobility-mass spectrometry for improved structural characterization of glycans and glycoconjugates.

0 references

Targeted isolation of photoactive pigments from mushrooms yielded a highly potent new photosensitizer: 7,7′-biphyscion

0 references

Development of RIKEN Plant Metabolome MetaDatabase

0 references

Enhancing untargeted metabolomics using metadata-based source annotation

0 references

Unifying the identification of biomedical entities with the Bioregistry

0 references

Chemotaxonomical investigations of the generaBlackstonia andCentaurium (Gentianaceae)

0 references

Origin and Function of Structural Diversity in the Plant Specialized Metabolome

0 references

Ontologies4Chem: the landscape of ontologies in chemistry

0 references

Understanding sweetness of dry wines: First evidence of astilbin isomers in red wines and quantitation in a one-century range of vintages

0 references

Sinecatechins: Effects on HPV-Induced Enzymes Involved in Inflammatory Mediator Generation.

0 references

Analytical controls in drug metabolic studies. II. Artifact formation during chloroform extraction of drugs and metabolites with amine substituents

0 references

Metabolomics – the link between genotypes and phenotypes

0 references

Swertia spp: a source of bitter compounes for medicinal use.

0 references

Highlighting the anti-carcinogenic potential of an ayurvedic medicinal plant, Swertia Chirata.

0 references

PubChem in 2021: new data content and improved web interfaces

0 references

Crofelemer for the treatment of chronic diarrhea in patients living with HIV/AIDS

0 references

Sample size calculation in metabolic phenotyping studies

0 references

Evidence-Based Phytotherapy in Europe: Where Do We Stand?

0 references

Computational methods and tools for binding site recognition between proteins and small molecules: from classical geometrical approaches to modern machine learning strategies

0 references

Multiple ionization mass spectrometry strategy used to reveal the complexity of metabolomics

0 references

Lycotetrastine A, a novel hexacyclic alkaloid from Huperzia tetrasticha

0 references

Can Invalid Bioactives Undermine Natural Product-Based Drug Discovery?

0 references

The Orbitrap: a new mass spectrometer

0 references

Feeling Nature's PAINS: Natural Products, Natural Product Drugs, and Pan Assay Interference Compounds (PAINS).

0 references

Innovation in Phytotherapy: Is a New Regulation the Feasible Perspective in Europe?

0 references

A nebulizer interface for liquid chromatography - Flame ionization detection: Development and validation

0 references

Are We Losing the Science of Taxonomy?

0 references

MS/MS spectral tag-based annotation of non-targeted profile of plant secondary metabolites

0 references

Thin-layer chromatography with biological detection in phytochemistry

0 references

Method development for a quantitative analysis performed without any standard using an evaporative light-scattering detector.

0 references

The number of known plants species in the world and its annual increase

0 references

The discovery of artemisinin (qinghaosu) and gifts from Chinese medicine

0 references

The multi-herbal drug STW 5 (Iberogast) has prosecretory action in the human intestine.

0 references

Nobel Lecture. The purine path to chemotherapy

0 references

Natural product derived privileged scaffolds in drug discovery

0 references

Teixobactin kills bacteria by a two-pronged attack on the cell envelope

0 references

Secondary Metabolites as Plant Traits: Current Assessment and Future Perspectives

0 references

A lipidome atlas in MS-DIAL 4

0 references

Correction of mass calibration gaps in liquid chromatography-mass spectrometry metabolomics data

0 references

Prediction of HPLC retention index using artificial neural networks and IGroup E-state indices

0 references

Impact of matrix effects and ionization efficiency in non-quantitative untargeted metabolomics

0 references

Plant metabolomics: large-scale phytochemistry in the functional genomics era.

0 references

CliqueMS: A computational tool for annotating in-source metabolite ions from LC-MS untargeted metabolomics data based on a coelution similarity network

0 references

Advances in computational metabolomics and databases deepen the understanding of metabolisms.

0 references

Spec2Vec: Improved mass spectral similarity scoring through learning of structural relationships

0 references

NMR of natural products at the 'nanomole-scale'.

0 references

MicroED in natural product and small molecule research

0 references

ChEMBL: a large-scale bioactivity database for drug discovery

0 references

Linking genomics and metabolomics to chart specialized metabolic diversity

0 references

Metabolite annotations based on the integration of mass spectral information

0 references

ThermoRawFileParser: Modular, Scalable, and Cross-Platform RAW File Conversion

0 references

MSnbase-an R/Bioconductor package for isobaric tagged mass spectrometry data visualization, processing and quantitation

0 references

A quick guide to software licensing for the scientist-programmer

0 references

Two dimensional NMR spectroscopic approaches for exploring plant metabolome: A review

0 references

The expanding role of mass spectrometry in metabolite profiling and characterization

0 references

Probabilistic Framework for Integration of Mass Spectrum and Retention Time Information in Small Molecule Identification

0 references

CFM-ID 4.0: More Accurate ESI-MS/MS Spectral Prediction and Compound Identification

0 references

The remodel of the “central dogma”: a metabolomics interaction perspective

0 references

Construction of Comprehensive Flavonoid Analysis Tool by Using UV‐vis Spectra Library, In‐house Database, and Chemometrics

0 references

Unlocking plant metabolic diversity: A (pan)-genomic view

0 references

Seven Golden Rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry

0 references

PUG-SOAP and PUG-REST: web services for programmatic access to chemical information in PubChem

0 references

Hydrogen Rearrangement Rules: Computational MS/MS Fragmentation and Structure Elucidation Using MS-FINDER Software

0 references

Diversity measurement combining relative abundances and taxonomic distinctiveness of species

0 references

ReDU: a framework to find and reanalyze public mass spectrometry data

0 references

Micromolecular Evolution, Systematics and Ecology

0 references

Dissemination of original NMR data enhances reproducibility and integrity in chemical research

0 references

Chemotaxonomie der Pflanzen

0 references

Pharmacognosy in the digital era: shifting to contextualized metabolomics.

0 references

Bias in peer review

0 references

Welcome to the Tidyverse

0 references

0 references

SciPy 1.0: fundamental algorithms for scientific computing in Python

0 references

InChI - the worldwide chemical structure identifier standard

0 references

Chemical fingerprinting for the evaluation of unintended secondary metabolic changes in transgenic food crops

0 references

The TRUST Principles for digital repositories

0 references

A biosynthetically informed distance measure to compare secondary metabolite profiles.

0 references

MIBiG 2.0: a repository for biosynthetic gene clusters of known function

0 references

Recent breakthroughs in metabolomics promise to reveal the cryptic chemical traits that mediate plant community composition, character evolution and lineage diversification.

0 references

Liquid-chromatography retention order prediction for metabolite identification

0 references

ggalluvial: Layered Grammar for Alluvial Plots

0 references

Open Data in Science

0 references

The Natural Products Atlas 2.0: a database of microbially-derived natural products

0 references

Unexpected low-dose toxicity of the universal solvent DMSO.

0 references

Oleanene type triterpenes from Plumeria rubra

0 references

Charged aerosol detector response modeling for fatty acids based on experimental settings and molecular features: a machine learning approach

0 references

UPLC-MS-ELSD-PDA as a powerful dereplication tool to facilitate compound identification from small-molecule natural product libraries

0 references

How close are we to complete annotation of metabolomes?

0 references

Effects of eluent temperature and elution bandwidth on detection response for aerosol-based detectors

0 references

Two New Xanthone Glucosides from Swertia mussotii Franch

0 references

Assessment of systemic interaction between Swertia chirata extract and its Bioactive constituents in rabbits

0 references

Swertane triterpenoids from Swertia chirata

0 references

A Review of Swertia chirayita (Gentianaceae) as a Traditional Medicinal Plant

0 references

Chemical constituents of Swertia paniculata

0 references

Qualitative and quantitative analysis of the unsaponifiable fraction of vegetable oils by using comprehensive 2D GC with dual MS/FID detection

0 references

Deep Learning for the Precise Peak Detection in High-Resolution LC-MS Data

0 references

Production of amarogentin in root cultures of Swertia chirata

0 references

Chemical constituents of the gentianaceae V: tetraoxygenated xanthones of Swertia chirata Buch.-Ham

0 references

MSnbase, efficient and elegant R-based processing and visualisation of raw mass spectrometry data

0 references

Studies on the constituents of medicinal and related plants in sri lanka. I. New triterpenes from Hedyotis lawsoniae.

0 references

Peak purity assessment in liquid chromatography-mass spectrometry

0 references

Neuroprotective xanthone glycosides from Swertia punicea

0 references

High-confidence structural annotation of metabolites absent from spectral libraries

0 references

Deep Learning-Assisted Peak Curation for Large-Scale LC-MS Metabolomics

0 references

foodMASST a mass spectrometry search tool for foods and beverages

0 references

Eight key rules for successful data‐dependent acquisition in mass spectrometry‐based metabolomics

0 references

Deep kernel learning improves molecular fingerprint prediction from tandem mass spectra

0 references

Automating and extending comprehensive two-dimensional gas chromatography data processing by interfacing open-source and commercial software

0 references

A learned embedding for efficient joint analysis of millions of mass spectra

0 references

Publisher Correction: Database-independent molecular formula annotation using Gibbs sampling through ZODIAC

0 references

SANCDB: a South African natural compound database

0 references

Chemical Space and Biological Target Network of Anti-Inflammatory Natural Products

0 references

NANPDB: A Resource for Natural Products from Northern African Sources

0 references

Residual Complexity Does Impact Organic Chemistry and Drug Discovery: The Case of Rufomyazine and Rufomycin.

0 references

Assessing the effects of pseudo-absences on predictive distribution model performance

0 references

NuBBEDB: an updated database to uncover chemical and biological information from Brazilian biodiversity

0 references

StreptomeDB 2.0--an extended resource of natural products produced by streptomycetes

0 references

Taste-guided isolation of sweet-tasting compounds from grape seeds, structural elucidation and identification in wines

0 references

Identification of Antifungal Compounds from the Root Bark of Cordia anisophylla J.S. Mill.

0 references

MetaboLights: a resource evolving in response to the needs of its scientific community

0 references

BioPhytMol: a drug discovery community resource on anti-mycobacterial phytomolecules and plant extracts

0 references

Chemically informed analyses of metabolomics mass spectrometry data with Qemistree

0 references

Metabolomics in Ecology and Bioactive Natural Products Discovery: Challenges and Prospects for a Comprehensive Study of the Specialised Metabolome

0 references

Recueil direct de distances sensorielles : application à l'évaluation de dix vins blancs du Val-de-Loire

0 references

INDSCAL model: geometrical interpretation and methodology

0 references

Dereplication: racing to speed up the natural products discovery process.

0 references

The Essential Medicinal Chemistry of Curcumin

0 references

Thin-layer chromatography: challenges and opportunities

0 references

Cox-2 inhibitory effects of naturally occurring and modified fatty acids

0 references

A new antibiotic kills pathogens without detectable resistance

0 references

Basic rules for the interpretation of atmospheric pressure ionization mass spectra of small molecules

0 references

India needs more plant taxonomists

0 references

Selective Chlorophyll Removal Method to "Degreen" Botanical Extracts

0 references

In silico design and search for acetylcholinesterase inhibitors in Alzheimer's disease with a suitable pharmacokinetic profile and low toxicity.

0 references

Modern phenotypic drug discovery is a viable, neoclassic pharma strategy

0 references

Are medicinal plants polluted with phthalates?

0 references

The Globalization of Traditional Medicines: Perspectives Related to the European Union Regulatory Environment

0 references

Dereplication of peptidic natural products through database search of mass spectra

0 references

An integrative omics perspective for the analysis of chemical signals in ecological interactions

0 references

WikiPathways: a multifaceted pathway database bridging metabolomics to other omics research

0 references

Sharing and community curation of mass spectrometry data with Global Natural Products Social Molecular Networking

0 references

iMet: A Network-Based Computational Tool To Assist in the Annotation of Metabolites from Tandem Mass Spectra.

0 references

A cross-platform toolkit for mass spectrometry and proteomics

0 references

StreptomeDB 3.0: an updated compendium of streptomycetes natural products

0 references

SIRIUS: decomposing isotope patterns for metabolite identification

0 references

Using MetaboAnalyst 5.0 for LC–HRMS spectra processing, multi-omics integration and covariate adjustment of global metabolomics data

0 references

The rawrr R Package: Direct Access to Orbitrap Data and Beyond

0 references

SIRIUS 4: a rapid tool for turning tandem mass spectra into metabolite structure information

0 references

Making your database available through Wikipedia: the pros and cons

0 references

Interoperable chemical structure search service

0 references

Method transfer for fast liquid chromatography in pharmaceutical analysis: application to short columns packed with small particle. Part II: gradient experiments

0 references

Robustifying Scholia: paving the way for knowledge discovery and research assessment through Wikidata

0 references

Spectral library generating function for assessing spectrum-spectrum match significance

0 references

WikiPathways: connecting communities

0 references

An update on PUG-REST: RESTful interface for programmatic access to PubChem.

0 references

Plant Secondary Metabolite Diversity and Species Interactions

0 references

COCONUT online: Collection of Open Natural Products database

0 references

ggtreeExtra: Compact Visualization of Richly Annotated Phylogenetic Data

0 references

Unifying the Identification of Biomedical Entities with the Bioregistry

0 references

nucleR: a package for non-parametric nucleosome positioning.

0 references

Contents of therapeutic metabolites in Swertia chirayita correlate with the expression profiles of multiple genes in corresponding biosynthesis pathways

0 references

Chemical constituents of Swertia kouitchensis Franch.

0 references

X-Ray crystal structure of swertanone, a triterpene of new skeletal type from Swertia chirata Buch.-Ham.

0 references

Direct-EI in LC-MS: towards a universal detector for small-molecule applications.

0 references

Targeted proteomic quantification on quadrupole-orbitrap mass spectrometer.

0 references

Identifying Small Molecules via High Resolution Mass Spectrometry: Communicating Confidence

0 references

Feature-Based Molecular Networking—An Exciting Tool to Spot Species of the Genus Cortinarius with Hidden Photosensitizers

0 references

SIMILE enables alignment of tandem mass spectra with statistical significance

0 references

An integrated method for spectrum extraction and compound identification from gas chromatography/mass spectrometry data

0 references

New software tools, databases, and resources in metabolomics: updates from 2020

0 references

Peak capacity in chromatography

0 references

NPASS: natural product activity and species source database for natural product research, discovery and tool development

0 references

Use of untargeted LC-MS metabolome to discriminate Italian mono-varietal red wines, produced in their different terroirs

0 references

NPCARE: database of natural products and fractional extracts for cancer regulation

0 references

Search for Bitter Principles in Chironia Species by LC-MS and Isolation of a New Secoiridoid Diglycoside from Chironia krebsii

0 references

BIOFACQUIM: A Mexican Compound Database of Natural Products

0 references

ProCarDB: a database of bacterial carotenoids

0 references

How stereochemistry influences the taste of wine: Isolation, characterization and sensory evaluation of lyoniresinol stereoisomers.

0 references

Computational Metabolomics: From Spectra to Knowledge (Dagstuhl Seminar 22181)

0 references

Classifying natural products from plants, fungi or bacteria using the COCONUT database and machine learning

0 references

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

0 references

Drugs from emasculated hormones: the principle of syntopic antagonism

0 references

Unraveling the Mechanism of Electrospray Ionization

0 references

Isolation of opioid-active compounds from Tabernaemontana pachysiphon leaves

0 references

Malycorins A--C, New lycopodium alkaloids from Lycopodium phlegmaria

0 references

Natural products: a continuing source of novel drug leads

0 references

Natural products in drug discovery: advances and opportunities

0 references

Accelerating Metabolite Identification in Natural Product Research: Toward an Ideal Combination of Liquid Chromatography–High-Resolution Tandem Mass Spectrometry and NMR Profiling, in Silico Databases, and Chemometrics

0 references

Using NMR to identify and characterize natural products

0 references

Assessment of metabolome annotation quality: a method for evaluating the false discovery rate of elemental composition searches

0 references

MINEs: open access databases of computationally predicted enzyme promiscuity products for untargeted metabolomics

0 references

Towards quantitative metabolomics of mammalian cells: development of a metabolite extraction protocol

0 references

Proposed quantitative and alphanumeric metabolite identification metrics

0 references

Elucidation of cellular metabolism via metabolomics and stable-isotope assisted metabolomics

0 references

PubChem Protein, Gene, Pathway, and Taxonomy Data Collections: Bridging Biology and Chemistry through Target-Centric Views of PubChem Data

0 references

Wikidata as a knowledge graph for the life sciences

0 references

The Natural Products Atlas: An Open Access Knowledge Base for Microbial Natural Products Discovery

0 references

rentrez: An R package for the NCBI eUtils API

0 references

ggtree: anrpackage for visualization and annotation of phylogenetic trees with their covariates and other associated data

0 references

Synthesis of (±)-Glaucine and (±)-Neospirodienonevia an One-PotBischler—Napieralski Reaction and Oxidative Coupling by a Hypervalent Iodine Reagent

0 references

Evolution of endophyte-plant symbioses.

0 references

Recent studies on terpenoids in Aspergillus fungi: Chemical diversity, biosynthesis, and bioactivity

0 references

msPurity: Automated Evaluation of Precursor Ion Purity for Mass Spectrometry-Based Fragmentation in Metabolomics

0 references

Increasing chromatographic resolution of analytical signals using derivative enhancement approach

0 references

ADAP-GC 3.0: Improved Peak Detection and Deconvolution of Co-eluting Metabolites from GC/TOF-MS Data for Metabolomics Studies.

0 references

Universal response in liquid chromatography using charged aerosol detection.

0 references

Amarogentin, a naturally occurring secoiridoid glycoside and a newly recognized inhibitor of topoisomerase I from Leishmania donovani.

0 references

An overview of approaches in liquid chromatography flame ionization detection

0 references

Insights on the Structural and Metabolic Resistance of Potato (Solanum tuberosum) Cultivars to Tuber Black Dot (Colletotrichum coccodes)

0 references

KNApSAcK Family Databases: Integrated Metabolite-Plant Species Databases for Multifaceted Plant Research

0 references

PAMDB: a comprehensive Pseudomonas aeruginosa metabolome database.

0 references

Informed Machine Learning - A Taxonomy and Survey of Integrating Prior Knowledge into Learning Systems

0 references

[Reserpin, the sedative principle from Rauwolfia serpentina B]

0 references

Natural Products as Sources of New Drugs over the Nearly Four Decades from 01/1981 to 09/2019

0 references

Mass-spectrometry-based metabolomics: limitations and recommendations for future progress with particular focus on nutrition research

0 references

Propagating annotations of molecular networks using in silico fragmentation.

0 references

Effective quenching processes for physiologically valid metabolite profiling of suspension cultured Mammalian cells

0 references

Integration of Molecular Networking and In-Silico MS/MS Fragmentation for Natural Products Dereplication.

0 references

MetFrag relaunched: incorporating strategies beyond in silico fragmentation

0 references

OpenMS: a flexible open-source software platform for mass spectrometry data analysis

0 references

ADAP-GC 4.0: Application of Clustering-Assisted Multivariate Curve Resolution to Spectral Deconvolution of Gas Chromatography-Mass Spectrometry Metabolomics Data

0 references

MSNovelist: de novo structure generation from mass spectra

0 references

Matplotlib: A 2D Graphics Environment

0 references

SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules

0 references

Novel Approach to Classify Plants Based on Metabolite-Content Similarity

0 references

Cytoscape: a software environment for integrated models of biomolecular interaction networks

0 references

How to Compute Electron Ionization Mass Spectra from First Principles

0 references

CyanoMetDB, a comprehensive public database of secondary metabolites from cyanobacteria

0 references

DiaNat-DB: a molecular database of antidiabetic compounds from medicinal plants

0 references

DataWarrior: an open-source program for chemistry aware data visualization and analysis

0 references

What does ‘nature’ mean?

0 references

Phytochemistry and plant taxonomy — an essay on the chemotaxonomy of higher plants

0 references

Metabolite profiling of plant extracts by ultra-high-pressure liquid chromatography at elevated temperature coupled to time-of-flight mass spectrometry

0 references

An untargeted metabolomic workflow to improve structural characterization of metabolites

0 references

Spectral entropy outperforms MS/MS dot product similarity for small-molecule compound identification

0 references

Binding of anti-Trypanosoma natural products from African flora against selected drug targets: a docking study

0 references

Wikidata and the bibliography of life

0 references

XCMS: processing mass spectrometry data for metabolite profiling using nonlinear peak alignment, matching, and identification

0 references

Epigenetic regulation in plants.

0 references

Systems biology primer: the basic methods and approaches

0 references

Comparison of Cosine, Modified Cosine, and Neutral Loss Based Spectrum Alignment For Discovery of Structurally Related Molecules

0 references

Predatory impacts of alien decapod Crustacea are predicted by functional responses and explained by differences in metabolic rate

0 references

A data citation roadmap for scientific publishers

0 references

Activity-guided isolation of antioxidant xanthones from Swertia chirayita (Roxb.) H. Karsten (Gentianaceae)

0 references

Feature-based molecular networking in the GNPS analysis environment

0 references

High-Content Screening Pipeline for Natural Products Targeting Oncogenic Signaling in Melanoma

0 references

Collection and analysis of perceived product inter-distances using multiple factor analysis: Application to the study of 10 white wines from the Loire Valley

0 references

Molecular and Functional Analysis of Sunitinib-Resistance Induction in Human Renal Cell Carcinoma Cells

0 references

Evaluation of virgin olive oil bitterness by quantification of secoiridoid derivatives

0 references

webchem: An R Package to Retrieve Chemical Information from the Web

0 references

Expanding Lipidome Coverage Using LC-MS/MS Data-Dependent Acquisition with Automated Exclusion List Generation

0 references

A new monosaccharide from Swertia punicea Hemsl.

0 references

Phenol-Explorer 3.0: a major update of the Phenol-Explorer database to incorporate data on the effects of food processing on polyphenol content

0 references

Seaweed metabolite database (SWMD): A database of natural compounds from marine algae

0 references

Inventa: A computational tool to discover structural novelty in natural extracts libraries

0 references

Identifiers

10.13097/ARCHIVE-OUVERTE/UNIGE:165668

0 references

urn:nbn:ch:unige-1656680

0 references

Sitelinks

Wikipedia(0 entries)

Wikibooks(0 entries)

Wikinews(0 entries)

Wikiquote(0 entries)

Wikisource(0 entries)

Wikiversity(0 entries)

Wikivoyage(0 entries)

Wiktionary(0 entries)

Multilingual sites(0 entries)

Retrieved from "https://www.wikidata.org/w/index.php?title=Q115707320&oldid=2136070040"