Research graph
References from Suspect and nontarget screening in environmental analysis: Principles, current directions and real-world applications. Local targets link to admitted publications; unresolved targets remain external evidence.
Unresolved reference
External reference
Development and application of liquid chromatographic retention time indices in HRMS-based suspect and nontarget screening
10.1021/acs.analchem.1c02348 · 2021 · External reference
A novel workflow for semi-quantification of emerging contaminants in environmental samples analyzed by LC-HRMS
10.1007/s00216-022-04084-6 · 2022 · External reference
Development and application of a novel semi-quantification approach in LC-QToF-MS analysis of natural products
10.1021/jasms.1c00032 · 2021 · External reference
CFM-ID: a web server for annotation, spectrum prediction and metabolite identification from tandem mass spectra
10.1093/nar/gku436 · 2014 · External reference
Progress, applications, and challenges in high-throughput effect-directed analysis for toxicity driver identification—is it time for HT-EDA?
10.1007/s00216-024-05424-4 · 2025 · External reference
High-throughput effect-directed analysis of androgenic compounds in hospital wastewater: identifying effect drivers through non-target screening supported by toxicity prediction
10.1021/acs.est.4c09942 · 2025 · External reference
Norman digital sample freezing platform: a European virtual platform to exchange liquid chromatography high resolution-mass spectrometry data and screen suspects in “digitally frozen” environmental samples
10.1016/j.trac.2019.04.008 · 2019 · External reference
Towards a harmonized identification scoring system in LC-HRMS/MS based non-target screening (NTS) of emerging contaminants
10.1016/j.trac.2023.116944 · 2023 · External reference
Machine learning-based hazard-driven prioritization of features in nontarget screening of environmental high-resolution mass spectrometry data
10.1021/acs.est.3c00304 · 2023 · External reference
Identification of polar bioactive substances in the upper rhine using effect-directed analysis
10.1016/j.watres.2024.122607 · 2025 · External reference
Ion mobility-high-resolution mass spectrometry (IM-HRMS) for the analysis of contaminants of emerging concern (CECs): database compilation and application to urine samples
10.1021/acs.analchem.1c00142 · 2021 · External reference
Revealing the differences in collision cross section values of small organic molecules acquired by different instrumental designs and prediction models
10.1016/j.aca.2022.340361 · 2022 · External reference
High-resolution mass spectroscopy (HRMS)-a review
10.22159/ijcpr.2023v15i3.3008 · 2023 · External reference
Prediction of collision cross-section values for small molecules: application to pesticide residue analysis
10.1021/acs.analchem.7b00741 · 2017 · External reference
A refined nontarget workflow for the investigation of metabolites through the prioritization by in silico prediction tools
10.1021/acs.analchem.9b01218 · 2019 · External reference
Exploring chemical space in non-targeted analysis: a proposed ChemSpace tool
10.1007/s00216-022-04434-4 · 2023 · External reference
Predicting RP-LC retention indices of structurally unknown chemicals from mass spectrometry data
10.1186/s13321-023-00699-8 · 2023 · External reference
Unresolved reference
2020 · External reference
Retip: retention time prediction for compound annotation in untargeted metabolomics
10.1021/acs.analchem.9b05765 · 2020 · External reference
Nontarget analysis of polluted surface waters in Bangladesh using open science workflows
10.1021/acs.est.2c08200 · 2023 · External reference
Towards harmonised criteria in quality assurance and quality control of suspect and non-target LC-HRMS analytical workflows for screening of emerging contaminants in human biomonitoring
10.1016/j.trac.2021.116201 · 2021 · External reference
The use of gas chromatography—high resolution mass spectrometry for suspect screening and non-targeted analysis of per- and polyfluoroalkyl substances
10.1016/j.chroma.2023.463884 · 2023 · External reference
HRMS-based suspect screening of pharmaceuticals and their transformation products in multiple environmental compartments: an alternative to target analysis?
10.1016/j.jhazmat.2023.132974 · 2024 · External reference
The relevant role of ion mobility separation in LC-HRMS based screening strategies for contaminants of emerging concern in the aquatic environment
10.1016/j.chemosphere.2021.130799 · 2021 · External reference
Prediction of retention time and collision cross section (CCS H+, CCS H–, and CCS Na+) of emerging contaminants using multiple adaptive regression splines
10.1021/acs.jcim.2c00847 · 2022 · External reference
Improving target and suspect screening high-resolution mass spectrometry workflows in environmental analysis by ion mobility separation
10.1021/acs.est.0c05713 · 2020 · External reference
A cross-platform toolkit for mass spectrometry and proteomics
10.1038/nbt.2377 · 2012 · External reference
Communicating confidence of per- and polyfluoroalkyl substance identification via high-resolution mass spectrometry
10.1021/acs.estlett.2c00206 · 2022 · External reference
Plasma chromatography—a new dimension for gas chromatography and mass spectrometry
10.1093/chromsci/8.6.330 · 1970 · External reference
Propagating annotations of molecular networks using in silico fragmentation
10.1371/journal.pcbi.1006089 · 2018 · External reference
Evaluating ion mobility data acquisition, calibration, and processing for small molecules: a cross-platform assessment of drift tube and traveling wave methodologies
10.1021/jasms.5c00056 · 2025 · External reference
Rapid characterization of per- and polyfluoroalkyl substances (PFAS) by ion mobility spectrometry-mass spectrometry (IMS-MS)
10.1021/acs.analchem.9b05364 · 2020 · External reference
Effect-based methods in combination with state-of-the-art chemical analysis for assessment of water quality as integrated approach
10.1016/j.ijheh.2019.03.001 · 2019 · External reference
SIRIUS 4: a rapid tool for turning tandem mass spectra into metabolite structure information
10.1038/s41592-019-0344-8 · 2019 · External reference
Searching molecular structure databases with tandem mass spectra using CSI:FingerID
10.1073/pnas.1509788112 · 2015 · External reference
Emerging pollutants in the EU: 10 years of Norman in support of environmental policies and regulations
10.1186/s12302-018-0135-3 · 2018 · External reference
PubChemLite plus collision cross section (CCS) values for enhanced interpretation of nontarget environmental data
10.1021/acs.estlett.4c01003 · 2025 · External reference
Comparability of steroid collision cross sections using three different IM-HRMS technologies: an interplatform study
10.1021/jasms.2c00196 · 2022 · External reference
Uncovering PFAS and other xenobiotics in the dark metabolome using ion mobility spectrometry, mass defect analysis, and machine learning
10.1021/acs.est.2c00201 · 2022 · External reference
Recommendations for reporting ion mobility mass spectrometry measurements
10.1002/mas.21585 · 2019 · External reference
The potential of sewage sludge to predict and evaluate the human chemical exposome
10.1021/acs.estlett.1c00848 · 2021 · External reference
HBM4EU combines and harmonises human biomonitoring data across the EU, building on existing capacity-The HBM4EU survey
10.1016/j.ijheh.2021.113809 · 2021 · External reference
HERMES: a molecular-formula-oriented method to target the metabolome
10.1038/s41592-021-01307-z · 2021 · External reference
Early-life chemical exposome: comprehensive strategies for wide-scope screening of organic compounds
10.1016/j.trac.2024.117903 · 2024 · External reference
Mass spectrometric characterization of halogenated flame retardants
10.1002/rcm.6588 · 2013 · External reference
Comprehensive profiling and semi-quantification of exogenous chemicals in human urine using HRMS-based strategies
10.1007/s00216-023-04998-9 · 2023 · External reference
Atmospheric pressure photoionization. 1. General properties for LC/MS
10.1021/ac035442i · 2004 · External reference
patRoon: open source software platform for environmental mass spectrometry based non-target screening
10.1186/s13321-020-00477-w · 2021 · External reference
The role of analytical chemistry in exposure science: focus on the aquatic environment
10.1016/j.chemosphere.2019.01.118 · 2019 · External reference
Comparison of CCS values determined by traveling wave ion mobility mass spectrometry and drift tube ion mobility mass spectrometry
10.1021/acs.analchem.8b02711 · 2018 · External reference
High-confidence structural annotation of metabolites absent from spectral libraries
10.1038/s41587-021-01045-9 · 2022 · External reference
Comparison of software tools for liquid chromatography-high-resolution mass spectrometry data processing in nontarget screening of environmental samples
10.1021/acs.analchem.9b04095 · 2020 · External reference
Norman guidance on suspect and non-target screening in environmental monitoring
10.1186/s12302-023-00779-4 · 2023 · External reference
Nontarget screening with high resolution mass spectrometry in the environment: ready to go?
10.1021/acs.est.7b02184 · 2017 · External reference
Employing ProteoWizard to convert raw mass spectrometry data
10.1002/0471250953.bi1324s46 · 2014 · External reference
Multidimensional library for the improved identification of per- and polyfluoroalkyl substances (PFAS)
10.1038/s41597-024-04363-0 · 2025 · External reference
A proposed quality control standard mixture and its uses for evaluating nontargeted and suspect screening LC/HR-MS method performance
10.1021/acs.analchem.0c04036 · 2021 · External reference
An actionable annotation scoring framework for gas chromatography—high resolution mass spectrometry (GC-HRMS)
2022 · External reference
LC–high resolution MS in environmental analysis: from target screening to the identification of unknowns
10.1007/s00216-010-3608-9 · 2010 · External reference
Strategies for drawing quantitative conclusions from nontargeted liquid chromatography–high-resolution mass spectrometry analysis
10.1021/acs.analchem.9b03481 · 2020 · External reference
CAMERA: an integrated strategy for compound spectra extraction and annotation of liquid chromatography/mass spectrometry data sets
10.1021/ac202450g · 2012 · External reference
High-resolution mass spectrometry for human exposomics: expanding chemical space coverage
10.1021/acs.est.4c01156 · 2024 · External reference
Identifying metabolites by integrating metabolome databases with mass spectrometry cheminformatics
10.1038/nmeth.4512 · 2018 · External reference
Unresolved reference
2012 · External reference
Harmonized quality assurance/quality control provisions to assess completeness and robustness of MS1 data preprocessing for LC-HRMS-based suspect screening and non-targeted analysis
10.1016/j.trac.2024.117674 · 2024 · External reference
Quantification for non-targeted LC/MS screening without standard substances
10.1038/s41598-020-62573-z · 2020 · External reference
High-efficiency effect-directed analysis leveraging five high level advancements: a critical review
10.1021/acs.est.3c10996 · 2024 · External reference
High-resolution mass spectrometry (HRMS) methods for nontarget discovery and characterization of poly- and per-fluoroalkyl substances (PFASs) in environmental and human samples
10.1016/j.trac.2019.02.021 · 2019 · External reference
High-efficiency effect-directed analysis (EDA) advancing toxicant identification in aquatic environments: latest progress and application status
10.1016/j.envint.2024.108855 · 2024 · External reference
Quantification approaches in non-target LC/ESI/HRMS analysis: an interlaboratory comparison
10.1021/acs.analchem.4c02902 · 2024 · External reference
Mobility of gaseous lons in weak electric fields
10.1016/0003-4916(58)90049-6 · 1958 · External reference
An annotation database for chemicals of emerging concern in exposome research
10.1016/j.envint.2021.106511 · 2021 · External reference
Enhancing spectral quality in complex environmental matrices: supporting suspect and non-target screening in zebra mussels with ion mobility
10.1016/j.envint.2022.107585 · 2022 · External reference
Wide-scope screening of polar contaminants of concern in water: a critical review of liquid chromatography-high resolution mass spectrometry-based strategies
10.1016/j.teac.2020.e00102 · 2020 · External reference
Identification and characterization of diverse isomers of per- and polyfluoroalkyl substances in Chinese municipal wastewater
10.1016/j.watres.2023.119580 · 2023 · External reference
Liquid chromatography-ion mobility-high resolution mass spectrometry for analysis of pollutants in indoor dust: identification and predictive capabilities
10.1016/j.aca.2020.05.052 · 2020 · External reference
QSRR automator: a tool for automating retention time prediction in lipidomics and metabolomics
10.3390/metabo10060237 · 2020 · External reference
MassBank: An Open and FAIR Mass Spectral Data Resource
10.1093/nar/gkaf1193 · 2026 · External reference
Assessing accuracy, precision and selectivity using quality controls for non-targeted analysis
10.1016/j.scitotenv.2020.136568 · 2020 · External reference
Feature-based molecular networking in the GNPS analysis environment
10.1038/s41592-020-0933-6 · 2020 · External reference
A European proposal for quality control and quality assurance of tandem mass spectral libraries
10.1186/s12302-020-00314-9 · 2020 · External reference
Nontarget mass spectrometry and in silico molecular characterization of air pollution from the Indian subcontinent
10.1038/s43247-022-00365-1 · 2022 · External reference
MS2Tox machine learning tool for predicting the ecotoxicity of unidentified chemicals in water by nontarget LC-HRMS
10.1021/acs.est.2c02536 · 2022 · External reference
Nontargeted analysis study reporting tool: a framework to improve research transparency and reproducibility
10.1021/acs.analchem.1c02621 · 2021 · External reference
Collision cross section compendium to annotate and predict multi-omic compound identities
10.1039/c8sc04396e · 2019 · External reference
Nontarget time trend screening in human blood
10.1021/acs.estlett.8b00196 · 2018 · External reference
An investigation of the mobility separation of some peptide and protein ions using a new hybrid quadrupole/travelling wave IMS/oa-ToF instrument
10.1016/j.ijms.2006.07.021 · 2007 · External reference
Combining non-targeted high resolution mass spectrometry with effect-directed analysis to identify contaminants of emerging concern in the field of ecotoxicology: a systematic quantitative literature review
10.1016/j.scitotenv.2025.179122 · 2025 · External reference
Theory of plasma chromatography/gaseous electrophoresis. Review
10.1021/ac60357a043 · 1975 · External reference
OpenMS: a flexible open-source software platform for mass spectrometry data analysis
10.1038/nmeth.3959 · 2016 · External reference
MetFrag relaunched: incorporating strategies beyond in silico fragmentation
10.1186/s13321-016-0115-9 · 2016 · External reference
Integrative analysis of multimodal mass spectrometry data in MZmine 3
10.1038/s41587-023-01690-2 · 2023 · External reference
Identifying small molecules via high resolution mass spectrometry: communicating confidence
10.1021/es5002105 · 2014 · External reference
Non-target screening with high-resolution mass spectrometry: critical review using a collaborative trial on water analysis
10.1007/s00216-015-8681-7 · 2015 · External reference
Longitudinal exposomics in a multiomic wellness cohort reveals distinctive and dynamic environmental chemical mixtures in blood
10.1021/acs.est.4c05235 · 2024 · External reference
Bypassing the identification: MS2Quant for concentration estimations of chemicals detected with nontarget LC-HRMS from MS 2 data
10.1021/acs.analchem.3c01744 · 2023 · External reference
FluoroMatch IM: an interactive software for PFAS analysis by ion mobility spectrometry
10.1021/acs.est.4c13846 · 2025 · External reference
Recent studies on the electrospray ionisation mass spectrometric behaviour of selected nitrogen-containing drug molecules and its application to drug analysis using liquid chromatography–electrospray ionisation mass spectrometry
10.1016/j.jchromb.2005.07.018 · 2005 · External reference
Application of ion mobility spectrometry and the derived collision cross section in the analysis of environmental organic micropollutants
10.1021/acs.est.3c03686 · 2023 · External reference
A collision cross section database for extractables and leachables from food contact materials
10.1021/acs.jafc.2c00724 · 2022 · External reference
MultiConditionRT: predicting liquid chromatography retention time for emerging contaminants for a wide range of eluent compositions and stationary phases
10.1016/j.chroma.2022.462867 · 2022 · External reference
The KEGG database
2002 · External reference
Target analysis and suspect screening of UV filters, parabens and other chemicals used in personal care products in human cord blood: prenatal exposure by mother-fetus transfer
10.1016/j.envint.2023.107834 · 2023 · External reference
Silicone-foam passive air samplers for combined target and nontarget chemical profiling and toxicity assessment of airborne exposomes
10.1021/acs.est.5c16613 · 2026 · External reference
The norman suspect list exchange (NORMAN-SLE): facilitating European and worldwide collaboration on suspect screening in high resolution mass spectrometry
2022 · External reference
Comprehensive characterization of per- and polyfluoroalkyl substances in wastewater by liquid chromatography-mass spectrometry and screening algorithms
10.1038/s41545-023-00220-6 · 2023 · External reference
XCMS online: a web-based platform to process untargeted metabolomic data
10.1021/ac300698c · 2012 · External reference
Unresolved reference
External reference
A ubiquitous tire rubber–derived chemical induces acute mortality in coho salmon
10.1126/science.abd6951 · 2021 · External reference
MS-DIAL: data-independent MS/MS deconvolution for comprehensive metabolome analysis
10.1038/nmeth.3393 · 2015 · External reference
Sharing and community curation of mass spectrometry data with global natural products social molecular networking
10.1038/nbt.3597 · 2016 · External reference
The CompTox chemistry dashboard: a community data resource for environmental chemistry
10.1186/s13321-017-0247-6 · 2017 · External reference
T3DB: the toxic exposome database
10.1093/nar/gku1004 · 2015 · External reference
Electrospray ionization high-resolution ion mobility spectrometry-mass spectrometry
10.1021/ac980414z · 1998 · External reference
Chemical exposomics in human plasma by lipid removal and large-volume injection gas chromatography–high-resolution mass spectrometry
10.1021/acs.est.4c05942 · 2024 · External reference
RT-Pred: a web server for accurate, customized liquid chromatography retention time prediction of chemicals
10.1016/j.chroma.2025.465816 · 2025 · External reference
VI on the ratio of the velocities of the two ions produced in gases by Röntgen radiation; and on some related phenomena
10.1080/14786449808621173 · 1898 · External reference
AllCCS2: curation of ion mobility collision cross-section atlas for small molecules using comprehensive molecular representations
10.1021/acs.analchem.3c02267 · 2023 · External reference
Employing ProteoWizard to convert raw mass spectrometry data
10.1002/0471250953.bi1324s46 · ExternalCitation · doi-reference
Recommendations for reporting ion mobility mass spectrometry measurements
10.1002/mas.21585 · ExternalCitation · doi-reference
Mass spectrometric characterization of halogenated flame retardants
10.1002/rcm.6588 · ExternalCitation · doi-reference
LC–high resolution MS in environmental analysis: from target screening to the identification of unknowns
10.1007/s00216-010-3608-9 · ExternalCitation · doi-reference
Non-target screening with high-resolution mass spectrometry: critical review using a collaborative trial on water analysis
10.1007/s00216-015-8681-7 · ExternalCitation · doi-reference
A novel workflow for semi-quantification of emerging contaminants in environmental samples analyzed by LC-HRMS
10.1007/s00216-022-04084-6 · ExternalCitation · doi-reference
Exploring chemical space in non-targeted analysis: a proposed ChemSpace tool
10.1007/s00216-022-04434-4 · ExternalCitation · doi-reference
Comprehensive profiling and semi-quantification of exogenous chemicals in human urine using HRMS-based strategies
10.1007/s00216-023-04998-9 · ExternalCitation · doi-reference
Progress, applications, and challenges in high-throughput effect-directed analysis for toxicity driver identification—is it time for HT-EDA?
10.1007/s00216-024-05424-4 · ExternalCitation · doi-reference
Mobility of gaseous lons in weak electric fields
10.1016/0003-4916(58)90049-6 · ExternalCitation · doi-reference
Liquid chromatography-ion mobility-high resolution mass spectrometry for analysis of pollutants in indoor dust: identification and predictive capabilities
10.1016/j.aca.2020.05.052 · ExternalCitation · doi-reference
Revealing the differences in collision cross section values of small organic molecules acquired by different instrumental designs and prediction models
10.1016/j.aca.2022.340361 · ExternalCitation · doi-reference
The role of analytical chemistry in exposure science: focus on the aquatic environment
10.1016/j.chemosphere.2019.01.118 · ExternalCitation · doi-reference
The relevant role of ion mobility separation in LC-HRMS based screening strategies for contaminants of emerging concern in the aquatic environment
10.1016/j.chemosphere.2021.130799 · ExternalCitation · doi-reference
MultiConditionRT: predicting liquid chromatography retention time for emerging contaminants for a wide range of eluent compositions and stationary phases
10.1016/j.chroma.2022.462867 · ExternalCitation · doi-reference
The use of gas chromatography—high resolution mass spectrometry for suspect screening and non-targeted analysis of per- and polyfluoroalkyl substances
10.1016/j.chroma.2023.463884 · ExternalCitation · doi-reference
RT-Pred: a web server for accurate, customized liquid chromatography retention time prediction of chemicals
10.1016/j.chroma.2025.465816 · ExternalCitation · doi-reference
An annotation database for chemicals of emerging concern in exposome research
10.1016/j.envint.2021.106511 · ExternalCitation · doi-reference
Enhancing spectral quality in complex environmental matrices: supporting suspect and non-target screening in zebra mussels with ion mobility
10.1016/j.envint.2022.107585 · ExternalCitation · doi-reference
Target analysis and suspect screening of UV filters, parabens and other chemicals used in personal care products in human cord blood: prenatal exposure by mother-fetus transfer
10.1016/j.envint.2023.107834 · ExternalCitation · doi-reference
High-efficiency effect-directed analysis (EDA) advancing toxicant identification in aquatic environments: latest progress and application status
10.1016/j.envint.2024.108855 · ExternalCitation · doi-reference
Effect-based methods in combination with state-of-the-art chemical analysis for assessment of water quality as integrated approach
10.1016/j.ijheh.2019.03.001 · ExternalCitation · doi-reference
HBM4EU combines and harmonises human biomonitoring data across the EU, building on existing capacity-The HBM4EU survey
10.1016/j.ijheh.2021.113809 · ExternalCitation · doi-reference
An investigation of the mobility separation of some peptide and protein ions using a new hybrid quadrupole/travelling wave IMS/oa-ToF instrument
10.1016/j.ijms.2006.07.021 · ExternalCitation · doi-reference
Recent studies on the electrospray ionisation mass spectrometric behaviour of selected nitrogen-containing drug molecules and its application to drug analysis using liquid chromatography–electrospray ionisation mass spectrometry
10.1016/j.jchromb.2005.07.018 · ExternalCitation · doi-reference
HRMS-based suspect screening of pharmaceuticals and their transformation products in multiple environmental compartments: an alternative to target analysis?
10.1016/j.jhazmat.2023.132974 · ExternalCitation · doi-reference
Assessing accuracy, precision and selectivity using quality controls for non-targeted analysis
10.1016/j.scitotenv.2020.136568 · ExternalCitation · doi-reference
Combining non-targeted high resolution mass spectrometry with effect-directed analysis to identify contaminants of emerging concern in the field of ecotoxicology: a systematic quantitative literature review
10.1016/j.scitotenv.2025.179122 · ExternalCitation · doi-reference
Wide-scope screening of polar contaminants of concern in water: a critical review of liquid chromatography-high resolution mass spectrometry-based strategies
10.1016/j.teac.2020.e00102 · ExternalCitation · doi-reference
High-resolution mass spectrometry (HRMS) methods for nontarget discovery and characterization of poly- and per-fluoroalkyl substances (PFASs) in environmental and human samples
10.1016/j.trac.2019.02.021 · ExternalCitation · doi-reference
Norman digital sample freezing platform: a European virtual platform to exchange liquid chromatography high resolution-mass spectrometry data and screen suspects in “digitally frozen” environmental samples
10.1016/j.trac.2019.04.008 · ExternalCitation · doi-reference
Towards harmonised criteria in quality assurance and quality control of suspect and non-target LC-HRMS analytical workflows for screening of emerging contaminants in human biomonitoring
10.1016/j.trac.2021.116201 · ExternalCitation · doi-reference
Towards a harmonized identification scoring system in LC-HRMS/MS based non-target screening (NTS) of emerging contaminants
10.1016/j.trac.2023.116944 · ExternalCitation · doi-reference
Harmonized quality assurance/quality control provisions to assess completeness and robustness of MS1 data preprocessing for LC-HRMS-based suspect screening and non-targeted analysis
10.1016/j.trac.2024.117674 · ExternalCitation · doi-reference
Early-life chemical exposome: comprehensive strategies for wide-scope screening of organic compounds
10.1016/j.trac.2024.117903 · ExternalCitation · doi-reference
Identification and characterization of diverse isomers of per- and polyfluoroalkyl substances in Chinese municipal wastewater
10.1016/j.watres.2023.119580 · ExternalCitation · doi-reference
Identification of polar bioactive substances in the upper rhine using effect-directed analysis
10.1016/j.watres.2024.122607 · ExternalCitation · doi-reference
Atmospheric pressure photoionization. 1. General properties for LC/MS
10.1021/ac035442i · ExternalCitation · doi-reference
CAMERA: an integrated strategy for compound spectra extraction and annotation of liquid chromatography/mass spectrometry data sets
10.1021/ac202450g · ExternalCitation · doi-reference
XCMS online: a web-based platform to process untargeted metabolomic data
10.1021/ac300698c · ExternalCitation · doi-reference
Theory of plasma chromatography/gaseous electrophoresis. Review
10.1021/ac60357a043 · ExternalCitation · doi-reference
Electrospray ionization high-resolution ion mobility spectrometry-mass spectrometry
10.1021/ac980414z · ExternalCitation · doi-reference
A proposed quality control standard mixture and its uses for evaluating nontargeted and suspect screening LC/HR-MS method performance
10.1021/acs.analchem.0c04036 · ExternalCitation · doi-reference
Ion mobility-high-resolution mass spectrometry (IM-HRMS) for the analysis of contaminants of emerging concern (CECs): database compilation and application to urine samples
10.1021/acs.analchem.1c00142 · ExternalCitation · doi-reference
Development and application of liquid chromatographic retention time indices in HRMS-based suspect and nontarget screening
10.1021/acs.analchem.1c02348 · ExternalCitation · doi-reference
Nontargeted analysis study reporting tool: a framework to improve research transparency and reproducibility
10.1021/acs.analchem.1c02621 · ExternalCitation · doi-reference
Bypassing the identification: MS2Quant for concentration estimations of chemicals detected with nontarget LC-HRMS from MS 2 data
10.1021/acs.analchem.3c01744 · ExternalCitation · doi-reference
AllCCS2: curation of ion mobility collision cross-section atlas for small molecules using comprehensive molecular representations
10.1021/acs.analchem.3c02267 · ExternalCitation · doi-reference
Quantification approaches in non-target LC/ESI/HRMS analysis: an interlaboratory comparison
10.1021/acs.analchem.4c02902 · ExternalCitation · doi-reference
Prediction of collision cross-section values for small molecules: application to pesticide residue analysis
10.1021/acs.analchem.7b00741 · ExternalCitation · doi-reference
Comparison of CCS values determined by traveling wave ion mobility mass spectrometry and drift tube ion mobility mass spectrometry
10.1021/acs.analchem.8b02711 · ExternalCitation · doi-reference
A refined nontarget workflow for the investigation of metabolites through the prioritization by in silico prediction tools
10.1021/acs.analchem.9b01218 · ExternalCitation · doi-reference
Strategies for drawing quantitative conclusions from nontargeted liquid chromatography–high-resolution mass spectrometry analysis
10.1021/acs.analchem.9b03481 · ExternalCitation · doi-reference
Comparison of software tools for liquid chromatography-high-resolution mass spectrometry data processing in nontarget screening of environmental samples
10.1021/acs.analchem.9b04095 · ExternalCitation · doi-reference
Rapid characterization of per- and polyfluoroalkyl substances (PFAS) by ion mobility spectrometry-mass spectrometry (IMS-MS)
10.1021/acs.analchem.9b05364 · ExternalCitation · doi-reference
Retip: retention time prediction for compound annotation in untargeted metabolomics
10.1021/acs.analchem.9b05765 · ExternalCitation · doi-reference
Improving target and suspect screening high-resolution mass spectrometry workflows in environmental analysis by ion mobility separation
10.1021/acs.est.0c05713 · ExternalCitation · doi-reference
Uncovering PFAS and other xenobiotics in the dark metabolome using ion mobility spectrometry, mass defect analysis, and machine learning
10.1021/acs.est.2c00201 · ExternalCitation · doi-reference
MS2Tox machine learning tool for predicting the ecotoxicity of unidentified chemicals in water by nontarget LC-HRMS
10.1021/acs.est.2c02536 · ExternalCitation · doi-reference
Nontarget analysis of polluted surface waters in Bangladesh using open science workflows
10.1021/acs.est.2c08200 · ExternalCitation · doi-reference
Machine learning-based hazard-driven prioritization of features in nontarget screening of environmental high-resolution mass spectrometry data
10.1021/acs.est.3c00304 · ExternalCitation · doi-reference
Application of ion mobility spectrometry and the derived collision cross section in the analysis of environmental organic micropollutants
10.1021/acs.est.3c03686 · ExternalCitation · doi-reference
High-efficiency effect-directed analysis leveraging five high level advancements: a critical review
10.1021/acs.est.3c10996 · ExternalCitation · doi-reference
High-resolution mass spectrometry for human exposomics: expanding chemical space coverage
10.1021/acs.est.4c01156 · ExternalCitation · doi-reference
Longitudinal exposomics in a multiomic wellness cohort reveals distinctive and dynamic environmental chemical mixtures in blood
10.1021/acs.est.4c05235 · ExternalCitation · doi-reference
Chemical exposomics in human plasma by lipid removal and large-volume injection gas chromatography–high-resolution mass spectrometry
10.1021/acs.est.4c05942 · ExternalCitation · doi-reference
High-throughput effect-directed analysis of androgenic compounds in hospital wastewater: identifying effect drivers through non-target screening supported by toxicity prediction
10.1021/acs.est.4c09942 · ExternalCitation · doi-reference
FluoroMatch IM: an interactive software for PFAS analysis by ion mobility spectrometry
10.1021/acs.est.4c13846 · ExternalCitation · doi-reference
Silicone-foam passive air samplers for combined target and nontarget chemical profiling and toxicity assessment of airborne exposomes
10.1021/acs.est.5c16613 · ExternalCitation · doi-reference
Nontarget screening with high resolution mass spectrometry in the environment: ready to go?
10.1021/acs.est.7b02184 · ExternalCitation · doi-reference
The potential of sewage sludge to predict and evaluate the human chemical exposome
10.1021/acs.estlett.1c00848 · ExternalCitation · doi-reference
Communicating confidence of per- and polyfluoroalkyl substance identification via high-resolution mass spectrometry
10.1021/acs.estlett.2c00206 · ExternalCitation · doi-reference
PubChemLite plus collision cross section (CCS) values for enhanced interpretation of nontarget environmental data
10.1021/acs.estlett.4c01003 · ExternalCitation · doi-reference
Nontarget time trend screening in human blood
10.1021/acs.estlett.8b00196 · ExternalCitation · doi-reference
A collision cross section database for extractables and leachables from food contact materials
10.1021/acs.jafc.2c00724 · ExternalCitation · doi-reference
Prediction of retention time and collision cross section (CCS H+, CCS H–, and CCS Na+) of emerging contaminants using multiple adaptive regression splines
10.1021/acs.jcim.2c00847 · ExternalCitation · doi-reference
Identifying small molecules via high resolution mass spectrometry: communicating confidence
10.1021/es5002105 · ExternalCitation · doi-reference
Development and application of a novel semi-quantification approach in LC-QToF-MS analysis of natural products
10.1021/jasms.1c00032 · ExternalCitation · doi-reference
Comparability of steroid collision cross sections using three different IM-HRMS technologies: an interplatform study
10.1021/jasms.2c00196 · ExternalCitation · doi-reference
Evaluating ion mobility data acquisition, calibration, and processing for small molecules: a cross-platform assessment of drift tube and traveling wave methodologies
10.1021/jasms.5c00056 · ExternalCitation · doi-reference
A cross-platform toolkit for mass spectrometry and proteomics
10.1038/nbt.2377 · ExternalCitation · doi-reference
Sharing and community curation of mass spectrometry data with global natural products social molecular networking
10.1038/nbt.3597 · ExternalCitation · doi-reference
MS-DIAL: data-independent MS/MS deconvolution for comprehensive metabolome analysis
10.1038/nmeth.3393 · ExternalCitation · doi-reference
OpenMS: a flexible open-source software platform for mass spectrometry data analysis
10.1038/nmeth.3959 · ExternalCitation · doi-reference
Identifying metabolites by integrating metabolome databases with mass spectrometry cheminformatics
10.1038/nmeth.4512 · ExternalCitation · doi-reference
Comprehensive characterization of per- and polyfluoroalkyl substances in wastewater by liquid chromatography-mass spectrometry and screening algorithms
10.1038/s41545-023-00220-6 · ExternalCitation · doi-reference
High-confidence structural annotation of metabolites absent from spectral libraries
10.1038/s41587-021-01045-9 · ExternalCitation · doi-reference
Integrative analysis of multimodal mass spectrometry data in MZmine 3
10.1038/s41587-023-01690-2 · ExternalCitation · doi-reference
SIRIUS 4: a rapid tool for turning tandem mass spectra into metabolite structure information
10.1038/s41592-019-0344-8 · ExternalCitation · doi-reference
Feature-based molecular networking in the GNPS analysis environment
10.1038/s41592-020-0933-6 · ExternalCitation · doi-reference
HERMES: a molecular-formula-oriented method to target the metabolome
10.1038/s41592-021-01307-z · ExternalCitation · doi-reference
Multidimensional library for the improved identification of per- and polyfluoroalkyl substances (PFAS)
10.1038/s41597-024-04363-0 · ExternalCitation · doi-reference
Quantification for non-targeted LC/MS screening without standard substances
10.1038/s41598-020-62573-z · ExternalCitation · doi-reference
Nontarget mass spectrometry and in silico molecular characterization of air pollution from the Indian subcontinent
10.1038/s43247-022-00365-1 · ExternalCitation · doi-reference
Collision cross section compendium to annotate and predict multi-omic compound identities
10.1039/c8sc04396e · ExternalCitation · doi-reference
Searching molecular structure databases with tandem mass spectra using CSI:FingerID
10.1073/pnas.1509788112 · ExternalCitation · doi-reference
VI on the ratio of the velocities of the two ions produced in gases by Röntgen radiation; and on some related phenomena
10.1080/14786449808621173 · ExternalCitation · doi-reference
Plasma chromatography—a new dimension for gas chromatography and mass spectrometry
10.1093/chromsci/8.6.330 · ExternalCitation · doi-reference
MassBank: An Open and FAIR Mass Spectral Data Resource
10.1093/nar/gkaf1193 · ExternalCitation · doi-reference
T3DB: the toxic exposome database
10.1093/nar/gku1004 · ExternalCitation · doi-reference
CFM-ID: a web server for annotation, spectrum prediction and metabolite identification from tandem mass spectra
10.1093/nar/gku436 · ExternalCitation · doi-reference
A ubiquitous tire rubber–derived chemical induces acute mortality in coho salmon
10.1126/science.abd6951 · ExternalCitation · doi-reference
Emerging pollutants in the EU: 10 years of Norman in support of environmental policies and regulations
10.1186/s12302-018-0135-3 · ExternalCitation · doi-reference
A European proposal for quality control and quality assurance of tandem mass spectral libraries
10.1186/s12302-020-00314-9 · ExternalCitation · doi-reference
Norman guidance on suspect and non-target screening in environmental monitoring
10.1186/s12302-023-00779-4 · ExternalCitation · doi-reference
MetFrag relaunched: incorporating strategies beyond in silico fragmentation
10.1186/s13321-016-0115-9 · ExternalCitation · doi-reference
The CompTox chemistry dashboard: a community data resource for environmental chemistry
10.1186/s13321-017-0247-6 · ExternalCitation · doi-reference
patRoon: open source software platform for environmental mass spectrometry based non-target screening
10.1186/s13321-020-00477-w · ExternalCitation · doi-reference
Predicting RP-LC retention indices of structurally unknown chemicals from mass spectrometry data
10.1186/s13321-023-00699-8 · ExternalCitation · doi-reference
Propagating annotations of molecular networks using in silico fragmentation
10.1371/journal.pcbi.1006089 · ExternalCitation · doi-reference
High-resolution mass spectroscopy (HRMS)-a review
10.22159/ijcpr.2023v15i3.3008 · ExternalCitation · doi-reference
QSRR automator: a tool for automating retention time prediction in lipidomics and metabolomics
10.3390/metabo10060237 · ExternalCitation · doi-reference