Antony Williams

Computational Chemist, Center for Computational Toxicology and Exposure, US-EPA
United States
Over the past decade I held many responsibilities including the direction of the development of scientific software applications for spectroscopy and general chemistry, directing marketing efforts, sales and business development collaborations for the company. Eight years experience of analytical laboratory leadership and management. Experienced in experimental techniques, implementation of new NMR technologies, walk-up facility management, research and development, manufacturing support and teaching. Ability to provide situation analysis, creative solutions and establish good working relationships. Prolific author with over a hundred and fifty peer-reviewed scientific publications, 3 patents and many public presentations. I am one of the Founders of ChemZoo Inc., the developers of the ChemSpider website (www.chemspider.com). ChemSpider is an open access online database of chemical structures and property transaction based services to enable chemists around the world to data mine chemistry databases. The Royal Society of Chemistry acquired ChemSpider in May 2009. I worked as a consortium member and work package leader for the Open PHACTS IMI project (http://www.openphacts.org/). This focuses on how drug discovery can utilize semantic technologies to link together public and private data for the drug discovery community. I have also worked as a member of the Pharmasea consortium (http://www.pharma-sea.eu/pharmasea.html) focused on biodiscovery research and the development and commercialisation of new substances from marine organisms. I presently work at the National Center for Computational Toxicology at the United States Environmental Protection Agency. Specialties: Leadership in the domain of free access Chemistry, Product and project management, Organizational and Leadership development, Competitive analysis and Business Development, Social Networking expert, Entrepreneur. I am presently a Computational Chemist at the National Center for Computational Toxicology with the US Environmental Protection Agency in Research Triangle Park, North Carolina. Over the past decade I held many responsibilities including the direction of the development of scientific software applications for spectroscopy and general chemistry, directing marketing efforts, sales and business development collaborations for the company. Eight years experience of analytical laboratory leadership and management. Experienced in experimental techniques, implementation of new NMR technologies, walk-up facility management, research and development, manufacturing support and teaching. Ability to provide situation analysis, creative solutions and establish good working relationships. Prolific author with almost 200 peer-reviewed scientific publication and book chapters, 3 patents and many public presentations. Founder of ChemZoo Inc., the host of ChemSpider (www.chemspider.com). ChemSpider is an open access online database of chemical structures and property transaction based services to enable chemists around the world to data mine chemistry databases. The Royal Society of Chemistry acquired ChemSpider in May 2009. Specialties Leadership in the domain of free access Chemistry, Product and project management, Organizational and Leadership development, Competitive analysis and Business Development, Entrepreneurial. My passion is connecting people to chemistry. Over the past decade I held many jobs and responsibilities including the direction of the development of scientific software applications for spectroscopy and general chemistry, directing marketing efforts, sales and business development collaborations for the company. I have almost a decade of experience of analytical laboratory leadership and management. I am experienced in experimental techniques, implementation of new NMR technologies, walk-up facility management, research and development, manufacturing support and teaching. Ability to provide situation analysis, creative solutions and establish good working relationships.

Publications

  • F.L. Lee, K.F. Preston, A.J. Williams, L.H. Sutcliffe, A.J. Banister, S.T. Wait, A single-crystal electron paramagnetic resonance study of the 4-phenyl-1,2,3,5-dithiadiazolyl radical Magn. Reson. Chem. 27, 1161-1165 (1989)
  • Automated systematic nomenclature generation for organic compounds DOI: 10.1002/wcms.1118
  • Structure revision of asperjinone using computer-assisted structure elucidation methods DOI: 10.1021/np300218g
  • Automated systematic nomenclature generation for organic compounds DOI: 10.1002/wcms.1118
  • A combined atomic force microscopy and computational approach for the structural elucidation of breitfussin A and B: Highly modified halogenated dipeptides from thuiaria breitfussi DOI: 10.1002/anie.201203960
  • Annotating human P-glycoprotein bioassay data DOI: 10.1002/minf.201200059
  • Blind trials of computer-assisted structure elucidation software DOI: 10.1186/1758-2946-4-5
  • Elucidating 'undecipherable' chemical structures using computer-assisted structure elucidation approaches DOI: 10.1002/mrc.2849
  • Four disruptive strategies for removing drug discovery bottlenecks DOI: 10.1016/j.drudis.2012.10.007
  • Identification of "known unknowns" utilizing accurate mass data and chemspider DOI: 10.1007/s13361-011-0265-y
  • InChI: Connecting and navigating chemistry DOI: 10.1186/1758-2946-4-33
  • Open drug discovery teams: A chemistry mobile app for collaboration DOI: 10.1002/minf.201200034
  • Open PHACTS: Semantic interoperability for drug discovery DOI: 10.1016/j.drudis.2012.05.016
  • Redefining cheminformatics with intuitive collaborative mobile apps DOI: 10.1002/minf.201200010
  • Towards a gold standard: Regarding quality in public domain chemistry databases and approaches to improving the situation DOI: 10.1016/j.drudis.2012.02.013
  • Why Open Drug Discovery Needs Four Simple Rules for Licensing Data and Models DOI: 10.1371/journal.pcbi.1002706
  • Collaborative Computational Technologies for Biomedical Research DOI: 10.1002/9781118026038
  • Chemspider: A Platform for Crowdsourced Collaboration to Curate Data Derived From Public Compound Databases DOI: 10.1002/9781118026038.ch22
  • Collaborations in Chemistry DOI: 10.1002/9781118026038.ch5
  • Frontmatter DOI: 10.1002/9781118026038.fmatter
  • Index DOI: 10.1002/9781118026038.index
  • A quality alert and call for improved curation of public chemistry databases DOI: 10.1016/j.drudis.2011.07.007
  • In silico repositioning of approved drugs for rare and neglected diseases DOI: 10.1016/j.drudis.2011.02.016
  • Mobile apps for chemistry in the world of drug discovery DOI: 10.1016/j.drudis.2011.09.002
  • Online chemical modeling environment (OCHEM): Web platform for data storage, model development and publishing of chemical information DOI: 10.1186/1758-2946-3-S1-P20
  • Smart phones, a powerful tool in the chemistry classroom DOI: 10.1021/ed200029p
  • A predictive ligand-based Bayesian model for human drug-induced liver injury DOI: 10.1124/dmd.110.035113
  • Automatic vs. manual curation of a multi-source chemical dictionary: The impact on text mining DOI: 10.1186/1758-2946-2-3
  • Chemspider: An online chemical information resource DOI: 10.1021/ed100697w
  • Empirical and DFT GIAO quantum-mechanical methods of 13C chemical shifts prediction: Competitors or collaborators? DOI: 10.1002/mrc.2571
  • Erratum: Automatic vs. manual curation of a multi-source chemical dictionary: The impact on text mining (Journal of Cheminformatics (2010) 2 (3)) DOI: 10.1186/1758-2946-2-4
  • Laboratory Information Management Systems (LIMS) DOI: 10.1016/B978-0-12-374413-5.00070-1
  • Meta-analysis of molecular property patterns and filtering of public datasets of antimalarial "hits" and drugs DOI: 10.1039/c0md00129e
  • Precompetitive preclinical ADME/Tox data: Set it free on the web to facilitate computational model building and assist drug development DOI: 10.1039/b917760b
  • Structural revisions of natural products by Computer-Assisted Structure Elucidation (CASE) systems DOI: 10.1039/c002332a
  • When pharmaceutical companies publish large datasets: An abundance of riches or fool's gold? DOI: 10.1016/j.drudis.2010.08.010
  • A systematic approach for the generation and verification of structural hypotheses DOI: 10.1002/mrc.2397
  • Along came chemspider...
  • Computer-assisted methods for molecular structure elucidation: Realizing a spectroscopist's dream DOI: 10.1186/1758-2946-1-3
  • Development of a fast and accurate method of 13C NMR chemical shift prediction DOI: 10.1016/j.chemolab.2009.01.010
  • Free online resources enabling crowd-sourced drug discovery
  • The application of empirical methods of13C NMR chemical shift prediction as a filter for determining possible relative stereochemistry DOI: 10.1002/mrc.2396
  • The spectral game: Leveraging open data and crowdsourcing for education DOI: 10.1186/1758-2946-1-9
  • A perspective of publicly accessible/open-access chemistry databases DOI: 10.1016/j.drudis.2008.03.017
  • Applying computer-assisted structure elucidation algorithms for the purpose of structure validation: Revisiting the NMR assignments of hexacyclinol DOI: 10.1021/np070557t
  • Computer-assisted structure verification and elucidation tools in NMR-based structure elucidation DOI: 10.1016/j.pnmrs.2007.04.003
  • Internet-based tools for communication and collaboration in chemistry DOI: 10.1016/j.drudis.2008.03.015
  • Multistep correlations via covariance processing of COSY/GCOSY spectra: Opportunities and artifacts DOI: 10.1002/mrc.2260
  • Performance validation of neural network based13C NMR prediction using a publicly available data source DOI: 10.1021/ci700363r
  • Public chemical compound databases
  • Toward more reliable 13C and1H chemical shift prediction: A systematic comparison of neural-network and least-squares regression based approaches DOI: 10.1021/ci700256n
  • Unsymmetrical indirect covariance processing of hyphenated and long-range heteronuclear 2D NMR spectra - Enhanced visualization of 2J CH and 4JCH correlation responses DOI: 10.1002/jhet.5570450426
  • Using indirect covariance spectra to identify artifact responses in unsymmetrical indirect covariance calculated spectra DOI: 10.1002/mrc.2141
  • 13C-15N connectivity networks via unsymmetrical indirect covariance processing of 1H-13C HSQC and 1H-15N IMPEACH spectra
  • 13C-15N correlation via unsymmetrical indirect covariance NMR: Application to vinblastine DOI: 10.1021/np070361t
  • Application of unsymmetrical indirect covariance NMR methods to the computation of the13C↔15N HSQC-IMPEACH and 13C↔15N HMBC-IMPEACH correlation spectra DOI: 10.1002/mrc.2064
  • Automated structure verification based on a combination of 1D1H NMR and 2D1H-13C HSQC spectra DOI: 10.1002/mrc.2034
  • Fuzzy structure generation: A new efficient tool for Computer-Aided Structure Elucidation (CASE) DOI: 10.1021/ci600528g
  • Major structural components in freshwater dissolved organic matter DOI: 10.1021/es0713072
  • The use of unsymmetrical indirect covariance NMR methods to obtain the equivalent of HSQC-NOESY data DOI: 10.1002/mrc.1998
  • Using unsymmetrical indirect covariance processing to calculate GHSQC-COSY spectra DOI: 10.1021/np070221j
  • Utilizing unsymmetrical indirect covariance processing to define 15N-13C connectivity networks DOI: 10.1002/mrc.2029
  • Are deterministic expert systems for computer-assisted structure elucidation obsolete? DOI: 10.1021/ci050469j
  • Assessing the organic composition of urban surface films using nuclear magnetic resonance spectroscopy DOI: 10.1016/j.chemosphere.2005.07.013
  • Automated structure verification based on1H NMR prediction DOI: 10.1002/mrc.1781
  • Long-range carbon-carbon connectivity via unsymmetrical indirect covariance processing of HSQC and HMBC NMR data DOI: 10.1002/mrc.1766
  • The ACS style guide: Effective communication of scientific information
  • The application of 1H high-resolution magic-angle spinning NMR for the study of clay-organic associations in natural and synthetic complexes DOI: 10.1021/la052679w
  • Unsymmetrical covariance processing of COSY or TOCSY and HSQC NMR data to obtain the equivalent of HSQC-COSY or HSQC-TOCSY spectra DOI: 10.1002/jhet.5570430124
  • Analysis and elimination of artifacts in indirect covariance NMR spectra via unsymmetrical processing DOI: 10.1002/mrc.1674
  • Computer-aided determination of relative stereochemistry and 3D models of complex organic molecules from 2D NMR spectra DOI: 10.1016/j.tet.2005.08.022
  • Automated structure elucidation of two unexpected products in a reaction of an α,β-unsaturated pyruvate DOI: 10.1002/mrc.1396
  • Erratum: Using neural networks for13C NMR chemical shift prediction - Comparison with traditional methods (Journal of Magnetic Resonance (2002) 157 (242-252)) DOI: 10.1016/j.jmr.2004.07.012
  • Identifying residues in natural organic matter through spectral prediction and pattern matching of 2D NMR datasets DOI: 10.1002/mrc.1308
  • Structure elucidation from 2D NMR spectra using the StrucEluc expert system: Detection and removal of contradictions in the data DOI: 10.1021/ci049956
  • Structure elucidator: A versatile expert system for molecular structure elucidation from 1D and 2D NMR data and molecular fragments DOI: 10.1021/ci0341060
  • Automated Structure Elucidation - The Benefits of a Symbiotic Relationship between the Spectroscopist and the Expert System
  • Computer-assisted structure elucidation of natural products with limited 2D NMR data: Application of the StrucEluc system DOI: 10.1002/mrc.1187
  • Quindolinocryptotackieine: The elucidation of a novel indoloquinoline alkaloid structure through the use of computer-assisted structure elucidation and 2D NMR DOI: 10.1002/mrc.1227
  • A new approach to automated first-order multiplet analysis DOI: 10.1002/mrc.1014
  • Application of a new expert system for the structure elucidation of natural products from their 1D and 2D NMR data DOI: 10.1021/np0103315
  • Applications of computer software for the interpretation and management of mass spectrometry data in pharmaceutical science.
  • Identification of degradants of a complex alkaloid using NMR cryoprobe technology and ACD/structure elucidator
  • Variable-temperature high-pressure investigation of the cobalt-59 NMR spectroscopy of aqueous K3[Co(CN)6] DOI: 10.1002/mrc.955
  • An expert system for automated structure elucidation utilizing1H-1H, 13C-1H and15N-1H 2D NMR correlations
  • An integrated desktop mass spectrometry: Processing and molecular structure management system
  • Improved Baseline Recognition and Modeling of FT NMR Spectra DOI: 10.1006/jmre.2000.2121
  • Recent advances in NMR prediction and automated structure elucidation software
  • Laboratory Information Management Systems (LIMS) DOI: 10.1006/rwsp.2000.0154
  • Spectroscopy management needs as part of an analytical laboratory information management system
  • The need for systematic naming software tools for exchange of chemical information
  • Cosurfactant facilitated transport in reverse microemulsions
  • Microstructure analysis at the percolation threshold in reverse microemulsions DOI: 10.1016/S0927-7757(96)03967-2
  • Reverse micelle to sponge phase transition DOI: 10.1063/1.473747
  • Web-based information management system DOI: 10.1016/S0165-9936(97)00046-0
  • Facile rearrangements of alkynylamino heterocycles with noble metal cations
  • 1H NMR exchange reactions in tellurium(IV) derivatives with cleavage of Te-N bonds
  • A mechanism for heteroatom scrambling in the synthesis of unsymmetrical chalcogenopyrylium trimethine dyes
  • Single-crystal EPR study of triplet excitons in tetraethylammonium 2,3,5,6-tetracyanobenzoquinonide. Evidence for an interdimer triplet exciton
  • NMR analysis of interfacial structure transitions accompanying electron-transfer threshold transition in reverse microemulsions
  • The use of NMR to study sodium dodecyl sulfate-gelatin interactions
  • Cosurfactant-induced electron transfer in highly resistive microemulsions
  • Thermolysis of 2-benzylidenebenzocyclobutenols
  • An X-ray crystallographic and single-crystal EPR investigation of the cationic, iron-centered radical tricarbonylbis(triphenylphosphine)iron(I), {Fe(CO)3(PPh3)2 +}. A theoretical examination of the structural preferences of five-coordinated seventeen-electron complexes
  • Carbon-carbon double-bond formation in the intermolecular acetonitrile reductive coupling promoted by a mononuclear titanium(II) compound. Preparation and characterization of two titanium(IV) imido derivatives
  • Combined X-ray crystallographic, single-crystal EPR, and theoretical study of metal-centered radicals of the type {η5-C5R5Cr(CO)2L} (R = H, Me; L = CO, tertiary phosphine)
  • Electron paramagnetic resonance studies of radical pairs [M(CO)5 -]2 (M = Cr, Mo, W) trapped in single crystals of PPh4 +HM(CO)5 - DOI: 10.1039/FT9918703121
  • Electron paramagnetic resonance study of isolated free radical pairs in M+ 18-crown-6 TCNQ-. (TCNQ = 7,7′,8,8′-tetracyano-p-quinodimethane; M = K, Rb) DOI: 10.1039/FT9918702229
  • EPR spectra of (C5Me5)MoCl2(PMe3)2 in solution and in single crystals of (C5Me5)MoCl(PMe3)2(N2)
  • EPR studies of S[M(CO)5]2 - radicals (M = Cr, W) trapped in single crystals of PPN+HS[M(CO)5]2 -
  • Electron paramagnetic resonance study of the [W(CO)4{P(OMe)3}]- radical anion trapped in a single crystal of [N(PPh3)2][W(CO)4H{P(OMe)3}] DOI: 10.1039/DT9900003655
  • EPR spectrum of the Fe2(CO)8 - radical trapped in single crystal of PPN+HFe2(CO)8 -
  • EPR studies of M(CO)5 - radicals (M = Cr, Mo, W) trapped in single crystals of PPN+HM(CO)5 -
  • Isolated free-radical pairs in Rb+ 18-crown-6 TCNQ- single crystals (TCNQ = tetracyanoquinodimethane) DOI: 10.1039/C39900000439
  • NMR relaxation studies of internal motions: A comparison between micelles and related systems
  • Single-crystal electron paramagnetic resonance study of triplet excitons in [Fe(mesitylene)2 2+] [C3(C(CN) 2)3 -]2
  • The evaluation of two correlation times for methyl groups from carbon-13 spin-lattice relaxation times and NOE data
  • ChemInform Abstract: Structural Revisions of Natural Products by Computer-Assisted Structure Elucidation (CASE) Systems DOI: 10.1002/chin.201051271
  • Chemistry Crowdsourcing and Open Notebook Science DOI: 10.1038/npre.2008.1505.1
  • Chemistry in your kitchen DOI: 10.1038/nchem.633
  • Finding Promiscuous Old Drugs for New Uses DOI: 10.1007/s11095-011-0486-6
  • InChI: connecting and navigating chemistry DOI: 10.1186/1758-2946-4-33
  • Long-Range1H—15N Heteronuclear Shift Correlation DOI: 10.1002/chin.200727280
  • ONS Open Melting Point Collection DOI: 10.1038/npre.2011.6229
  • Reaching Out to Collaborators: Crowdsourcing for Pharmaceutical Research DOI: 10.1007/s11095-010-0059-0
  • Reverse micelle to sponge phase transition DOI: 10.1063/1.473747
  • Self-diffusion near the percolation threshold in reverse microemulsions DOI: 10.1103/PhysRevE.54.R5913
  • When pharmaceutical companies publish large datasets: an abundance of riches or fool's gold? DOI: 10.1016/j.drudis.2010.08.010
  • Structural revisions of natural products by Computer-Assisted Structure Elucidation (CASE) systems
  • Precompetitive preclinical ADME/Tox data: set it free on the web to facilitate computational model building and assist drug development DOI: 10.1039/b917760b
  • Open Notebook Science Challenge: Solubilities of Organic Compounds in Organic Solvents
  • Meta-analysis of molecular property patterns and filtering of public datasets of antimalarial “hits” and drugs DOI: 10.1039/c0md00129e
  • Laboratory Information Management Systems (LIMS)
  • Laboratory Information Management Systems (LIMS)
  • Laboratory Information Management Systems (LIMS)
  • Enhancing Learning with Online Resources, Social Networking, and Digital Libraries ISBN: 0-8412-2600-8
  • Enhancing Learning with Online Resources, Social Networking, and Digital Libraries ISBN: 0-8412-2600-8
  • Enhancing Learning with Online Resources, Social Networking, and Digital Libraries ISBN: 0-8412-2600-8
  • Empirical and DFT GIAO quantum-mechanical methods of (13)C chemical shifts prediction: competitors or collaborators? DOI: 10.1002/mrc.2571
  • Empirical and DFT GIAO quantum-mechanical methods of (13)C chemical shifts prediction: competitors or collaborators? DOI: 10.1002/mrc.2571
  • Empirical and DFT GIAO quantum-mechanical methods of (13)C chemical shifts prediction: competitors or collaborators? DOI: 10.1002/mrc.2571
  • ChemSpider: An Online Chemical Information Resource DOI: 10.1021/ed100697w
  • ChemSpider: An Online Chemical Information Resource DOI: 10.1021/ed100697w
  • ChemSpider: An Online Chemical Information Resource DOI: 10.1021/ed100697w
  • Beautifying Data in the Real World
  • Beautifying Data in the Real World
  • Beautifying Data in the Real World
  • Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining
  • Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining
  • Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining
  • … NMR chemical shift prediction as a filter for determining possible relative stereochemistry DOI: 10.1002/mrc.2396
  • … NMR chemical shift prediction as a filter for determining possible relative stereochemistry DOI: 10.1002/mrc.2396
  • … NMR chemical shift prediction as a filter for determining possible relative stereochemistry DOI: 10.1002/mrc.2396
  • The Spectral Game: leveraging Open Data and crowdsourcing for education
  • The Spectral Game: leveraging Open Data and crowdsourcing for education
  • The Spectral Game: leveraging Open Data and crowdsourcing for education
  • The application of empirical methods of (13)C NMR chemical shift prediction as a filter for determining possible relative stereochemistry DOI: 10.1002/mrc.2396
  • The application of empirical methods of (13)C NMR chemical shift prediction as a filter for determining possible relative stereochemistry DOI: 10.1002/mrc.2396
  • The application of empirical methods of (13)C NMR chemical shift prediction as a filter for determining possible relative stereochemistry DOI: 10.1002/mrc.2396
  • Free online resources enabling crowd-sourced drug discovery
  • Free online resources enabling crowd-sourced drug discovery
  • Free online resources enabling crowd-sourced drug discovery
  • Development of a fast and accurate method of 13C NMR chemical shift prediction DOI: 10.1016/j.chemolab.2009.01.010
  • Development of a fast and accurate method of 13C NMR chemical shift prediction DOI: 10.1016/j.chemolab.2009.01.010
  • Development of a fast and accurate method of 13C NMR chemical shift prediction DOI: 10.1016/j.chemolab.2009.01.010
  • Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist's …
  • Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist's …
  • Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist's …
  • Beautifying Data in the Real World
  • Beautifying Data in the Real World
  • Beautifying Data in the Real World
  • A systematic approach for the generation and verification of structural hypotheses DOI: 10.1002/mrc.2397
  • A systematic approach for the generation and verification of structural hypotheses DOI: 10.1002/mrc.2397
  • A systematic approach for the generation and verification of structural hypotheses DOI: 10.1002/mrc.2397
  • … -assisted structure verification and elucidation tools in NMR-based structure elucidation DOI: 10.1016/j.pnmrs.2007.04.003
  • … -assisted structure verification and elucidation tools in NMR-based structure elucidation DOI: 10.1016/j.pnmrs.2007.04.003
  • … -assisted structure verification and elucidation tools in NMR-based structure elucidation DOI: 10.1016/j.pnmrs.2007.04.003
  • Utilizing Long-Range 1H-15N 2D NMR Spectroscopy in Chemical Structure Elucidation
  • Utilizing Long-Range 1H-15N 2D NMR Spectroscopy in Chemical Structure Elucidation
  • Utilizing Long-Range 1H-15N 2D NMR Spectroscopy in Chemical Structure Elucidation
  • Using indirect covariance spectra to identify artifact responses in unsymmetrical indirect covariance calculated spectra DOI: 10.1002/mrc.2141
  • Using indirect covariance spectra to identify artifact responses in unsymmetrical indirect covariance calculated spectra DOI: 10.1002/mrc.2141
  • Using indirect covariance spectra to identify artifact responses in unsymmetrical indirect covariance calculated spectra DOI: 10.1002/mrc.2141
  • Unsymmetrical indirect covariance processing of hyphenated and long-range heteronuclear 2D NMR spectra - Enhanced visualization of 2 J CH and 4 J CH correlation responses DOI: 10.1002/jhet.5570450426
  • Unsymmetrical indirect covariance processing of hyphenated and long-range heteronuclear 2D NMR spectra - Enhanced visualization of 2 J CH and 4 J CH correlation responses DOI: 10.1002/jhet.5570450426
  • Unsymmetrical indirect covariance processing of hyphenated and long-range heteronuclear 2D NMR spectra - Enhanced visualization of 2 J CH and 4 J CH correlation responses DOI: 10.1002/jhet.5570450426
  • Toward more reliable 13C and 1H chemical shift prediction: a systematic comparison of neural-network and least-squares regression based approaches DOI: 10.1021/ci700256n
  • Toward more reliable 13C and 1H chemical shift prediction: a systematic comparison of neural-network and least-squares regression based approaches DOI: 10.1021/ci700256n
  • Toward more reliable 13C and 1H chemical shift prediction: a systematic comparison of neural-network and least-squares regression based approaches DOI: 10.1021/ci700256n
  • Public chemical compound databases
  • Public chemical compound databases
  • Public chemical compound databases
  • Performance validation of neural network based (13)c NMR prediction using a publicly available data source DOI: 10.1021/ci700363r
  • Performance validation of neural network based (13)c NMR prediction using a publicly available data source DOI: 10.1021/ci700363r
  • Performance validation of neural network based (13)c NMR prediction using a publicly available data source DOI: 10.1021/ci700363r
  • Optimization of the Ugi reaction using parallel synthesis and automated liquid handling
  • Optimization of the Ugi reaction using parallel synthesis and automated liquid handling
  • Optimization of the Ugi reaction using parallel synthesis and automated liquid handling
  • Multistep correlations via covariance processing of COSY/GCOSY spectra: opportunities and artifacts DOI: 10.1002/mrc.2260
  • Multistep correlations via covariance processing of COSY/GCOSY spectra: opportunities and artifacts DOI: 10.1002/mrc.2260
  • Multistep correlations via covariance processing of COSY/GCOSY spectra: opportunities and artifacts DOI: 10.1002/mrc.2260
  • Internet-based tools for communication and collaboration in chemistry DOI: 10.1016/j.drudis.2008.03.015
  • Internet-based tools for communication and collaboration in chemistry DOI: 10.1016/j.drudis.2008.03.015
  • Internet-based tools for communication and collaboration in chemistry DOI: 10.1016/j.drudis.2008.03.015
  • ChemSpider and its demanding web: Building a structure centric community for chemists
  • ChemSpider and its demanding web: Building a structure centric community for chemists
  • ChemSpider and its demanding web: Building a structure centric community for chemists
  • Chemistry Crowdsourcing and Open Notebook Science
  • Chemistry Crowdsourcing and Open Notebook Science
  • Chemistry Crowdsourcing and Open Notebook Science
  • Automated Identification and Conversion of Chemical Names to Structure Searchable Information
  • Automated Identification and Conversion of Chemical Names to Structure Searchable Information
  • Automated Identification and Conversion of Chemical Names to Structure Searchable Information
  • Applying computer-assisted structure elucidation algorithms for the purpose of structure validation: revisiting the NMR assignments of hexacyclinol DOI: 10.1021/np070557t
  • Applying computer-assisted structure elucidation algorithms for the purpose of structure validation: revisiting the NMR assignments of hexacyclinol DOI: 10.1021/np070557t
  • Applying computer-assisted structure elucidation algorithms for the purpose of structure validation: revisiting the NMR assignments of hexacyclinol DOI: 10.1021/np070557t
  • Applications of 15N NMR spectroscopy in alkaloid chemistry
  • Applications of 15N NMR spectroscopy in alkaloid chemistry
  • Applications of 15N NMR spectroscopy in alkaloid chemistry
  • A perspective of publicly accessible/open-access chemistry databases DOI: 10.1016/j.drudis.2008.03.017
  • A perspective of publicly accessible/open-access chemistry databases DOI: 10.1016/j.drudis.2008.03.017
  • A perspective of publicly accessible/open-access chemistry databases DOI: 10.1016/j.drudis.2008.03.017
  • Utilizing unsymmetrical indirect covariance processing to define 15N- 13C connectivity networks DOI: 10.1002/mrc.2029
  • Utilizing unsymmetrical indirect covariance processing to define 15N- 13C connectivity networks DOI: 10.1002/mrc.2029
  • Utilizing unsymmetrical indirect covariance processing to define 15N- 13C connectivity networks DOI: 10.1002/mrc.2029
  • Using unsymmetrical indirect covariance processing to calculate GHSQC-COSY spectra DOI: 10.1021/np070221j
  • Using unsymmetrical indirect covariance processing to calculate GHSQC-COSY spectra DOI: 10.1021/np070221j
  • Using unsymmetrical indirect covariance processing to calculate GHSQC-COSY spectra DOI: 10.1021/np070221j
  • The use of unsymmetrical indirect covariance NMR methods to obtain the equivalent of HSQC-NOESY data DOI: 10.1002/mrc.1998
  • The use of unsymmetrical indirect covariance NMR methods to obtain the equivalent of HSQC-NOESY data DOI: 10.1002/mrc.1998
  • The use of unsymmetrical indirect covariance NMR methods to obtain the equivalent of HSQC-NOESY data DOI: 10.1002/mrc.1998
  • Major Structural Components in Freshwater Dissolved Organic Matter DOI: 10.1021/es0713072
  • Major Structural Components in Freshwater Dissolved Organic Matter DOI: 10.1021/es0713072
  • Major Structural Components in Freshwater Dissolved Organic Matter DOI: 10.1021/es0713072
  • COMMUNICATIONS-13C-15N Connectivity Networks via Unsymmetrical Indirect … DOI: 10.1002/mrc.2029
  • COMMUNICATIONS-13C-15N Connectivity Networks via Unsymmetrical Indirect … DOI: 10.1002/mrc.2029
  • COMMUNICATIONS-13C-15N Connectivity Networks via Unsymmetrical Indirect … DOI: 10.1002/mrc.2029
  • Automated structure verification based on a combination of 1D (1)H NMR and 2D (1)H - (13)C HSQC spectra DOI: 10.1002/mrc.2034
  • Automated structure verification based on a combination of 1D (1)H NMR and 2D (1)H - (13)C HSQC spectra DOI: 10.1002/mrc.2034
  • Automated structure verification based on a combination of 1D (1)H NMR and 2D (1)H - (13)C HSQC spectra DOI: 10.1002/mrc.2034
  • Application of unsymmetrical indirect covariance NMR methods to the computation of the (13)C (15)N HSQC-IMPEACH and (13)C (15)N HMBC-IMPEACH correlation spectra DOI: 10.1002/mrc.2064
  • Application of unsymmetrical indirect covariance NMR methods to the computation of the (13)C (15)N HSQC-IMPEACH and (13)C (15)N HMBC-IMPEACH correlation spectra DOI: 10.1002/mrc.2064
  • Application of unsymmetrical indirect covariance NMR methods to the computation of the (13)C (15)N HSQC-IMPEACH and (13)C (15)N HMBC-IMPEACH correlation spectra DOI: 10.1002/mrc.2064
  • Unsymmetrical covariance processing of COSY or TOCSY and HSQC NMR data to obtain … DOI: 10.1002/jhet.5570430124
  • The application of 1H high-resolution magic-angle spinning NMR for the study of clay-organic associations in natural and synthetic complexes
  • Long-range carbon-carbon connectivity via unsymmetrical indirect covariance processing of HSQC and HMBC NMR data
  • Long-range carbon-carbon connectivity via unsymmetrical indirect covariance processing of HSQC and HMBC NMR data
  • Long-range carbon-carbon connectivity via unsymmetrical indirect covariance processing of HSQC and HMBC NMR data
  • Computational approaches to the prediction of blood-brain barrier permeability: A comparative analysis of central nervous system drugs versus secretase inhibitors for Alzheimer's disease
  • Computational approaches to the prediction of blood-brain barrier permeability: A comparative analysis of central nervous system drugs versus secretase inhibitors for Alzheimer's disease
  • Computational approaches to the prediction of blood-brain barrier permeability: A comparative analysis of central nervous system drugs versus secretase inhibitors for Alzheimer's disease
  • Chemical Structures
  • Chemical Structures
  • Chemical Structures
  • Automated structure verification based on 1H NMR prediction
  • Automated structure verification based on 1H NMR prediction
  • Automated structure verification based on 1H NMR prediction
  • Assessing the organic composition of urban surface films using nuclear magnetic resonance spectroscopy
  • Assessing the organic composition of urban surface films using nuclear magnetic resonance spectroscopy
  • Assessing the organic composition of urban surface films using nuclear magnetic resonance spectroscopy
  • … of relative stereochemistry and 3D models of complex organic molecules from 2D NMR … DOI: 10.1016/j.tet.2005.08.022
  • Software for interactive curve resolution using SIMPLISMA
  • Long-range 1H-15N heteronuclear shift correlation DOI: 10.1016/S0066-4103(04)55001-9
  • Long-range 1 H–15 N 2D NMR methods DOI: 10.1016/S0066-4103(04)55001-9
  • Analysis and elimination of artifacts in indirect covariance NMR spectra via unsymmetrical processing
  • Practical interpretation of P-31 NMR spectra and computer assisted structure verification
  • Identifying residues in natural organic matter through spectral prediction and pattern … DOI: 10.1002/mrc.1308
  • Automated structure elucidation of two unexpected products in a reaction of an α, β- … DOI: 10.1002/mrc.1396
  • Addendum to Using neural networks for 13C NMR chemical shift predictio comparison with …
  • … structure elucidation-the benefits of a symbiotic relationship between the spectroscopist …
  • Computer-assisted structure elucidation of natural products with limited 2D NMR data: … DOI: 10.1002/mrc.1187
  • Applications and Advances in Cryogenic NMR Probes and Computer-Assisted Structure …
  • … -temperature high-pressure investigation of the cobalt-59 NMR spectroscopy of aqueous K3 [ … DOI: 10.1002/mrc.955
  • Identification of degradants of a complex alkaloid using NMR cryptoprobe technology and …
  • Applications of computer software for the interpretation and management of mass …
  • Application of a new expert system for the structure elucidation of natural products from their 1D and 2D NMR data
  • A new approach to automated first-order multiplet analysis DOI: 10.1002/mrc.1014
  • An integrated desktop mass spectrometry processing and molecular structure management …
  • An expert system for automated structure elucidation utilizing 1H-1H, 13C-1H and 15N-1H 2D NMR correlations DOI: 10.1007/s002160100757
  • Recent advances in NMR prediction and automated structure elucidation software
  • Photographic emulsion having an improved speed, photographic element containing said …
  • Improved baseline recognition and modeling of FT NMR spectra DOI: 10.1006/jmre.2000.2121
  • The need for systematic naming software tools for exchange of chemical information DOI: 10.3390/40900255
  • Developments in NMR Chemical Shift Prediction and Utilization of User Databases to Improve …
  • Web-based information management system DOI: 10.1016/S0165-9936(97)00046-0
  • Reverse micelle to sponge phase transition DOI: 10.1063/1.473747
  • Microstructure analysis at the percolation threshold in reverse microemulsions DOI: 10.1016/S0927-7757(96)03967-2
  • Cosurfactant facilitated transport in reverse microemulsions
  • Self-diffusion near the percolation threshold in reverse microemulsions
  • Process for the manufacture of dihydropyrimidines
  • Facile Rearrangements of Alkynylamino Heterocycles with Noble Metal Cations
  • Dynamic Properties of Interfaces & Association Structures
  • Substituent-induced chemical shifts of aromatic carbon centres in a series of non- … DOI: 10.1002/mrc.1260331208
  • A Mechanism for Heteroatom Scrambling in the Synthesis of Unsymmetrical … DOI: 10.1021/jo00125a066
  • Analysis of the 13C and 1H spectra of mixtures of benzylidene derivatives DOI: 10.1002/mrc.1260320812
  • … (acrylamide-co-allyl 2-acetamido-2-deoxy-D-glucopyranoside) glycopolymers from 13 C NMR … DOI: 10.1139/v93-249
  • Global and internal molecular dynamics of poly (acrylamide-co-allyl 2-acetamido-2-deoxy- … DOI: 10.1139/v93-249
  • Cosurfactant-induced electron transfer in highly resistive microemulsions DOI: 10.1021/la00035a009
  • 2D Hetero and Homonuclear NMR Study of AK^+ Competitive Fluorescent Inhibitor of the H …
  • Thermolysis of 2-benzylidenebenzocyclobutenols DOI: 10.1021/jo00050a038
  • Exchange processes in diselenium and selenium-sulfur dihalides, Se 2 X 2  and SeSX … DOI: 10.1021/ic00048a018
  • Exchange processes in diselenium and selenium-sulfur dihalides, Se2X2 and SeSX2 (X = Br, Cl). A 77Se 2D-EXSY study
  • EPR studies of chromium tungsten carbonyl sulfur dimer, S 2-, radicals (M= …
  • EPR spectra of dichloro (pentamethylcyclopentadienyl) bis (trimethylphosphine) molybdenum …
  • EPR spectra in γ-irradiated PPN+ HFeW (CO) 9-crystals NRCC No. 32321 DOI: 10.1002/mrc.1260290512
  • Electron Paramagnetic Resonance Study of Isolated Pairs in Mþ18-Crown-6 TCNQ–
  • Electron paramagnetic resonance studies of radical pairs  2 (M= Cr, MO, …
  • Combined x-ray crystallographic, single-crystal EPR, and theoretical study of metal-centered … DOI: 10.1021/ja00002a023
  • Carbon-carbon double-bond formation in the intermolecular acetonitrile reductive coupling … DOI: 10.1021/ic00025a036
  • Carbon-13 NMR relaxation study of the overall and internal motions in compounds … DOI: 10.1002/mrc.1260290314
  • An x-ray crystallographic and single-crystal EPR investigation of the cationic, iron-centered … DOI: 10.1021/ja00026a019
  • 1H and 13C chemical shift assignments of para-substituted aryl 2-acetamido-2-deoxy-β-D- … DOI: 10.1002/mrc.1260290817
  • The evaluation of two correlation times for methyl groups from carbon-13 spin-lattice …
  • Single-crystal electron paramagnetic resonance study of triplet excitons in [Fe(mesitylene) 2 + 2 ][C3(C(CN)2) - 3 ]2
  • Isolated free-radical pairs in Rb+  18-crown-6 TCNQ− single crystals(TCNQ= … DOI: 10.1039/c39900000439
  • ESR spectrum of the diiron octacarbonyl (Fe2 (CO) 8-) radical trapped in single crystals of … DOI: 10.1021/om00117a027
  • EPR studies of M (CO) 5-radicals (M= chromium, molybdenum, tungsten) trapped in single …
  • Electron paramagnetic resonance study of the –radical anion trapped …
  • Single-crystal electron-spin resonance study of the 4-phenyl-1, 2, 3, 5-dithiadiazolyl … DOI: 10.1002/mrc.1260271210
  • Structure Elucidator: a versatile expert system for molecular structure elucidation from 1D and 2D NMR data and molecular fragments
  • Structure elucidation from 2D NMR spectra using the StrucEluc expert system: detection and removal of contradictions in the data
  • Structural revisions of natural products by Computer-Assisted Structure Elucidation (CASE) systems
  • RSC News - Linking the Web for Chemists
  • Practical Interpretation of P-31 NMR Spectra and Computer-Assisted Structure Verification
  • Improved Baseline Correction of FT NMR Spectra
  • Fuzzy structure generation: a new efficient tool for Computer-Aided Structure Elucidation (CASE) DOI: 10.1021/ci600528g
  • Detection and removal of contradictions in the 2D NMR data during structure elucidation by …
  • Are deterministic expert systems for computer-assisted structure elucidation obsolete? DOI: 10.1021/ci050469j
  • Applications of 15 N NMR in alkaloid chemistry
  • “MS-Ready” structures for non-targeted high-resolution mass spectrometry screening studies
  • In silico MS/MS spectra for identifying unknowns: a critical examination using CFM-ID algorithms and ENTACT mixture samples
  • The Chemical and Products Database, a resource for exposure-relevant data on chemicals in consumer products
  • Toward the Rational Design of Sustainable Hair Dyes Using Cheminformatics Approaches: Step 1. Database Development and Analysis
  • Case studies in characterising metabolic similarity in read-across through the use of In vitro, In silico and analytical data
  • A comparison of three liquid chromatography (LC) retention time prediction models
  • A bibliometric review of drug repurposing
  • NMReDATA, a standard to report the NMR assignment and parameters of organic compounds
  • Rapid experimental measurements of physicochemical properties to inform models and testing
  • A Chemical Category-Based Prioritization Approach for Selecting 75 Per- and Polyfluoroalkyl Substances (PFAS) for Tiered Toxicity and Toxicokinetic Testing
  • Supporting non-target identification by adding hydrogen deuterium exchange MS/MS capabilities to MetFrag
  • CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity
  • The Next Generation Blueprint of Computational Toxicology at the U.S. Environmental Protection Agency
  • Linking in silico MS/MS spectra with chemistry data to improve identification of unknowns
  • EPA’s DSSTox Database: History of development of a curated chemistry resource supporting computational toxicology research
  • Using prepared mixtures of ToxCast chemicals to evaluate non-targeted analysis (NTA) method performance
  • A flexible web-interface for integrating multiple data streams in support of risk prioritization of environmental chemicals
  • Accessing information for chemicals in hydraulic fracturing fluids using the US EPA CompTox Chemistry Dashboard
  • A Qualitative Modeling Approach for Whole Genome Prediction Using High-Throughput Toxicogenomics Data and Pathway-Based Validation
  • Bibliometric overview of drug repurposing using PubMed
  • Applying chemical space analysis to select compounds for targeted in vitro methods
  • Adding complex expert knowledge into chemical databases: Transforming surfactants in wastewater
  • Automated workflows for data curation and standardization of chemical structures for QSAR modeling
  • Automated structure annotation and curation for MassBank: Potential and pitfalls
  • Predicting compound amenability with liquid chromatography-mass spectrometry to improve non-targeted analysis
  • ACD/Structure Elucidator: 20 Years in the History of Development
  • ELIXIR and Toxicology: a community in development [version 1; peer review: 1 approved, 1 approved with reservations]
  • Suspect Screening Analysis of Chemicals in Consumer Products
  • OPERA models for predicting physicochemical properties and environmental fate endpoints
  • Revisiting Five Years of CASMI Contests with EPA Identification Tools
  • Development of a Flame Retardant and an Organohalogen Flame Retardant Chemical Inventory
  • The Tox21 10K Compound Library: Collaborative Chemistry Advancing Toxicology
  • A harmonized chemical monitoring database for support of exposure assessments
  • Enabling High-Throughput Searches for Multiple Chemical Data Using the U.S.-EPA CompTox Chemicals Dashboard
  • EPA’s non-targeted analysis collaborative trial (ENTACT): genesis, design, and initial findings
  • Computational Tools for ADMET Profiling
  • Curation of a list of chemicals in biosolids from EPA National Sewage Sludge Surveys & Biennial Review Reports
  • Wikipedia on the CompTox Chemicals Dashboard: Connecting Resources to Enrich Public Chemical Data
  • Development and Application of Liquid Chromatographic Retention Time Indices in HRMS-Based Suspect and Nontarget Screening
  • Assessing the external exposome of South African children using wearable passive samplers and high-resolution mass spectrometry
  • Chemical Characterization of Recycled Consumer Products Using Suspect Screening Analysis
  • Predicting molecular initiating events using chemical target annotations and gene expression
  • FluoroMatch 2.0—making automated and comprehensive non-targeted PFAS annotation a reality
  • Assessing the External Exposome Using Wearable Passive Samplers and High-Resolution Mass Spectrometry among South African Children Participating in the VHEMBE Study
  • Connecting environmental exposure and neurodegeneration using cheminformatics and high resolution mass spectrometry: potential and challenges
  • Centralized resource for chemicals from the human volatilome in an interactive open-sourced database
  • Open-source QSAR models for pKa prediction using multiple machine learning approaches
  • Using the US EPA CompTox Chemicals Dashboard to interpret targeted and non-targeted GC–MS analyses from human breath and other biological media
  • Bioactivity profiling of per- and polyfluoroalkyl substances (PFAS) identifies potential toxicity pathways related to molecular structure
  • Sourcing data on chemical properties and hazard data from the US-EPA CompTox Chemicals Dashboard: A practical guide for human risk assessment
  • The CompTox Chemistry Dashboard: a community data resource for environmental chemistry
  • Abstract Sifter: a comprehensive front-end system to PubMed [version 1; referees: awaiting peer review]
  • Pathway analysis and mode-of-action prediction based on computational modeling of high-throughput toxicogenomics
  • Evaluation of three retention time prediction models: 1) logP, 2) ACD/ChromGenius, and 3) a quantitative structure retention relationship model
  • Structure identification by mass spectrometry non-targeted analysis using the US EPA's CompTox Chemistry Dashboard
  • Bringing it all together: A web-based database for chemical and biological data to support environmental toxicology
  • Chemistry Validation and Standardization Platform Version 2.0
  • New developments in delivering public access to data from the National Center for Computational Toxicology at the EPA
  • Suspect screening and non-targeted analysis of drinking water using point-of-use filters
  • Covariance NMR
  • OPERA: A free and open source QSAR tool for predicting physicochemical properties and environmental fate endpoints
  • Literature-based cheminformatics for research in chemical toxicity
  • Curating and sharing structures and spectra for the environmental community
  • Covariance NMR
  • Identifying and prioritizing chemicals for evaluation of potential endocrine bioactivity and exposure
  • Drug repurposing: A bibliometric analysis by text-mining PubMed
  • Curating "suspect lists" for international non-target screening efforts
  • Overview of open resources to support automated structure verification and elucidation
  • Delivering an informational hub for data at the National Center for Computational Toxicology
  • Evaluating opportunities for advancing the use of alternative methods in risk assessment through the development of fit-for-purpose in vitro assays
  • Sharing chemical structures: Workflows, demonstrations, and discussion
  • Predicting in vivo effect levels for repeat-dose systemic toxicity using chemical, biological, kinetic and study covariates
  • Free online access to experimental and predicted chemical properties through the EPA's CompTox Chemistry Dashboard
  • Identifying known unknowns: A comparison between ChemSpider and the US EPA's CompTox Dashboard
  • EPA CompTox chemistry dashboard: An online resource for environmental chemists
  • Evaluating suspect screening and non-targeted analysis approaches using a collaborative research trial at the US EPA
  • Deep learning methods applied to physicochemical and toxicological endpoints
  • EPA CompTox Chemistry Dashboard and underpinning software architecture
  • Applications of the web-based CompTox Chemistry Dashboard to support emerging contaminants in the Superfund Program
  • US EPA CompTox Chemistry Dashboard as a source of data to fill data gaps for chemical sources of risk
  • EPA Comptox Chemistry Dashboard: Web-based data integration hub for environmental chemistry and toxicology data
  • Benefits of making data from the EPA National Center for Computational Toxicology available for reuse
  • Five years of helping chemists to create an online presence using freely available resources
  • Development of a tool for systematic integration of traditional and new approach methods for prioritizing chemical lists
  • Freely available online tools for communicating chemistry through social media
  • Implementation of a web-based workflow for evaluation of chemical risks in the Superfund program
  • Prediction of pKa from chemical structure using free and open-source tools
  • Virtual screening of chemicals for endocrine disrupting activity: Case studies of the estrogen and androgen receptors
  • Using the US EPA's CompTox Chemistry Dashboard for structure identification and non-targeted analyses
  • Rapid collection of experimental physicochemical property data to inform various models and testing methods
  • Sharing chemical structures with peer-reviewed publications. Are we there yet?
  • High-throughput in-silico prediction of ionization equilibria for pharmacokinetic modeling
  • WebTEST (Web-services toxicity estimation software tool)
  • Integration of Markush structures into EPA's DSSTox database to represent and enumerate UVCB substances
  • Exposome-Scale Investigations Guided by Global Metabolomics, Pathway Analysis, and Cognitive Computing.
  • Exposing the Exposome with Global Metabolomics and Cognitive Computing
  • The Future of Chemical Information Is Now
  • Chapter 3 Nuclear Magnetic Resonance Experiments Applicable to the Elucidation and Characterization of Nitrogenous Natural Products: 1 H– 15 N Heteronuclear Shift Correlation Methods
  • Open Science for Identifying “Known Unknown” Chemicals
  • The new alchemy: Online networking, data sharing and research activity distribution tools for scientists
  • Nuclear Magnetic Resonance Experiments Applicable to the Elucidation and Characterization of Nitrogenous Natural Products: H-1-N-15 Heteronuclear Shift Correlation Methods
  • Expansion of DSSTox: Leveraging public data to create a semantic cheminformatics resource with quality annotations for support of US EPA applications
  • Delivering the benefits of chemical-biological integration in computational toxicology at the EPA
  • EPA online prediction physicochemical prediction platform to support environmental scientists
  • EPA iCSS Chemistry dashboard to support compound identification using high resolution mass spectrometry data
  • Future Approaches for Data Processing
  • Application of Computer-assisted Structure Elucidation (CASE) Methods and NMR Prediction to Natural Products
  • H-1-NMR Spectroscopy: The Method of Choice for the Dereplication of Natural Product Extracts
  • Twenty five years in cheminformatics: A career path through a diverse series of roles and responsibilities
  • Using semi-automated curation workflows to collect, organize, and curate the data and models necessary to support the EPA CompTox chemical dashboard
  • Using the US EPA's CompTox Dashboard to support identification and screening of emerging organic contaminants in the environment
  • Tiered approach for integrating exposure and dosimetry with in vitro dose-response data in the modern risk assessment paradigm
  • Open workflow to generate MS-Ready structures and improve non-targeted mass spectrometry
  • Mobilizing EPA's Comptox Chemistry Dashboard data on mobile devices
  • Need and benefits for structure standardization to facilitate integration and connectivity between government databases
  • Screening of a large number of trace organic compounds in drinking water using point-of-use filters and suspect screening analysis
  • Standardizing a standard? Identification and comparison of chemicals in standard reference materials using non-targeted analysis of organic molecules by high-resolution mass spectrometry
  • An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modelling
  • Predicting Organ Toxicity Using in Vitro Bioactivity Data and Chemical Structure
  • Integrating tools for non-targeted analysis research and chemical safety evaluations at the US EPA
  • Reaction: How Fuzzy Are the Lines between Academia and Industry?
  • Increasing the reach and impact of your publications
  • Structure elucidation from 2D NMR spectra using the StrucEluc expert system: detection and removal of contradictions in the data.
  • Structure identification for non-targeted analytical chemistry using the US EPA's CompTox chemistry dashboard
  • Small-molecule Bioactivity Databases
  • When just knowing isn't enough: Turning unknowns into quantitative knowns in non-targeted analyses
  • Increasing the Adoption of Advanced Techniques for the Structure Elucidation of Natural Products
  • Data aggregation, curation and modeling approaches to deliver prediction models to support computational toxicology at the EPA
  • Use of chemotypes for profiling and exploring the ToxCast chemical-assay landscape
  • Supporting read-across predictions of chemical toxicity using high-throughput text-mining
  • OPERA: A QSAR tool for physicochemical properties and environmental fate predictions
  • Public access to environmental chemistry data via the EPA CompTox Chemistry Dashboard
  • Using the Structured Product Labeling format to index versatile chemical data
  • CERAPP: Collaborative Estrogen Receptor Activity Prediction Project
  • Mass-spectrometry based structure identification of "known-unknowns" using the EPA's CompTox dashboard
  • Real-time prediction of physicochemical and toxicological endpoints using the web-based CompTox Chemistry Dashboard
  • Integrating non-targeted analysis research with high-throughput chemical screening programs at the US EPA
  • Markush enumeration to manage, mesh and manipulate substances of unknown or variable composition
  • Open chemistry registry and mapping platform based on open source cheminformatics toolkits
  • Predictive Structure-Based Toxicology Approaches To Assess the Androgenic Potential of Chemicals
  • Weaver's historic accessible collection of synthetic dyes: a cheminformatics analysis
  • Linking high resolution mass spectrometry data with exposure and toxicity forecasts to advance high-throughput environmental monitoring
  • Open drug discovery for the Zika virus [version 1; referees: awaiting peer review]
  • Text-mining strategies to support computational research in chemical toxicity
  • The development of models to predict melting and pyrolysis point data associated with several hundred thousand compounds mined from PATENTS
  • Big Data and Chemical Education
  • ToxCast Chemical Landscape: Paving the Road to 21st Century Toxicology
  • An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modelling$
  • Mobile Apps for Green Chemistry
  • How the availability of online data and datasets can underpin a platform of connected data
  • Reliable structure characterization and elucidation: Finding and confirming the truth
  • Driving needs for analytical data exchange standards and the potential impacts on the chemical sciences
  • ChAMP, the Chemical Analysis Metadata Platform: Bringing analytical chemistry to the semantic web
  • Computer-Based Structure Elucidation from Spectral Data The Art of Solving Problems Preface
  • Chemistry And The Internet
  • Online QSAR prediction platform to support the environmental sciences
  • Investigating impact metrics for performance for the US-EPA National Center for Computational Toxicology
  • Contributions of Jean-Claude Bradley to the vision and execution of Open Notebook Science
  • Applications of cheminformatics to the diverse world of natural products
  • Providing access to a million NMR spectra via the web
  • Building a standard for standards: The ChAMP project
  • Applications of H-1-N-15 LongRange Heteronuclear Shift Correlation and N-15 NMR in Alkaloid Chemistry
  • Predicting Hepatotoxicity Using ToxCast in Vitro Bioactivity and Chemical Structure
  • Importance of data standards for large scale data integration in chemistry
  • In Silico Study of In Vitro GPCR Assays by QSAR Modeling
  • Cheminformatics OLCC
  • Give me kudos for taking responsibility for self-marketing my scientific publications and increase impact
  • Influence of data curation on QSAR Modeling- examining issues of quality versus quantity of data
  • Docking-based classification models for exploratory toxicology studies on high-quality estrogenic experimental data
  • Integrated Model of Chemical Perturbations of a Biological Pathway Using 18 In Vitro High-Throughput Screening Assays for the Estrogen Receptor
  • Structure identification using high resolution mass spectrometry data and the EPA's chemistry dashboard
  • New Directions in Natural Products NMR: What Can We Learn by Examining How the Discipline Has Evolved?
  • Prediction of Estrogenic Bioactivity of Environmental Chemical Metabolites
  • Chapter 11. Future Approaches for Data Processing
  • Turning Spiroketals Inside Out: A Rearrangement Triggered by an Enol Ether Epoxidation
  • Cover Picture: Turning Spiroketals Inside Out: A Rearrangement Triggered by an Enol Ether Epoxidation (ChemistryOpen 5/2015)
  • Turning Spiroketals Inside Out: A Rearrangement Triggered by an Enol Ether Epoxidation
  • Problems Solved Using Fuzzy Structure Generation
  • Simple Examples of Structure Elucidation
  • Serving the medicinal chemistry community with Royal Society of Chemistry cheminformatics platforms
  • The Benefits of Participation in the Social Web of Science
  • Ambiguity of non-systematic chemical identifiers within and between small-molecule databases
  • Programmatic conversion of crystal structures into 3D printable files using Jmol
  • Computer–Based Structure Elucidation from Spectral Data
  • From chemistry to biology database curation
  • New Tools and Challenges for Chemical Education: Mobile Learning, Augmented Reality, and Distributed Cognition in the Dawn of the Social and Semantic Web
  • Strategies of Structure Elucidation
  • Dereplication of natural products using minimal NMR data inputs
  • Fundamentals of Structure Elucidator System
  • Chapter 1. New Directions in Natural Products NMR: What Can We Learn by Examining How the Discipline Has Evolved?
  • Machines first, humans second: on the importance of algorithmic interpretation of open chemistry data
  • Chapter 9. Application of Computer-assisted Structure Elucidation (CASE) Methods and NMR Prediction to Natural Products
  • The Chemical Validation and Standardization Platform (CVSP): large-scale automated validation of chemical structure datasets
  • Applications of 1H–15N Long-Range Heteronuclear Shift Correlation and 15N NMR in Alkaloid Chemistry
  • Parallel Worlds of Public and Commercial Bioactive Chemistry Data
  • Chapter 8. 1H-NMR Spectroscopy: The Method of Choice for the Dereplication of Natural Product Extracts
  • ChemTrove: Enabling a Generic ELN To Support Chemistry through the Use of Transferable Plug-ins and Online Data Sources
  • Increasing the reach and impact of your publications
  • Identifying known unknowns using the US EPA’s CompTox Chemistry Dashboard
  • The UK National Chemical Database Service – an integration of commercial and public chemistry services to support chemists in the United Kingdom
  • Ontology Work at the Royal Society of Chemistry
  • Application of cloud computing to Royal Society of Chemistry data platforms
  • UK National Chemical Database Service: An integration of commercial and public chemistry services to support chemists in the United Kingdom
  • In-silico study of ToxCast GPCR assays by quantitative structure-activity relationships (QSARs) modeling
  • Experiences and adventures with noSQL and its applications to cheminformatics data
  • Open innovation and chemistry data management contributions from the Royal Society of Chemistry resulting from the Open PHACTS project
  • Encouraging undergraduate students to participate as authors of scientific publications
  • Unlocking chemical information from tables and legacy articles
  • Using online chemistry databases to facilitate structure identification in mass spectral data
  • Value of the Mediawiki platform for providing content to the chemistry community
  • Applying linked data approaches to pharmacology: Architectural decisions and implementation
  • Text-mining to produce large chemistry datasets for community access
  • High-throughput exposure modeling of semi-volatile chemicals in articles of commerce
  • The Royal Society of Chemistry and its adoption of semantic web technologies for chemistry at the epoch of a federated world
  • Dealing with the complex challenge of managing diverse chemistry data online
  • Applying Royal Society of Chemistry cheminformatics skills to support the PharmaSEA project
  • Using an online database of chemical compounds for the purpose of structure identification
  • How the InChI identifier is used to underpin our online chemistry databases at the Royal Society of Chemistry
  • Data enhancing the Royal Society of Chemistry publication archive
  • Cheminfomatics for dye chemistry research: Bringing online an unprecedented 100,000 sample dye library
  • Teaching analytical spectroscopy using online spectroscopic data
  • Royal Society of Chemistry activities to develop a data repository for chemistry-specific data
  • Looking back at Mycobacterium tuberculosis mouse efficacy testing to move new drugs forward
  • Accessing 3D printable chemical structures online
  • Royal Society of Chemistry developments to support open drug discovery
  • Increasing importance of chemical information literacy in the life of graduate students: Contributions from the ACS Division of Chemical Information (CINF)
  • Toward extracting analytical science metrics from the RSC archives
  • Building a semantic chemistry platform with the Royal Society of Chemistry
  • Ontology work at the Royal Society of Chemistry
  • Accessing Royal Society of Chemistry resources and making chemistry mobile
  • Utilization of multiple data points and data sources in the identification of unknowns
  • Turning spiroketals inside-out: A rearrangement triggered by an enol ether epoxidation
  • Clustering the Royal Society of Chemistry chemical repository to enable enhanced navigation across millions of chemicals
  • Accessing Royal Society of Chemistry resources and making chemistry mobile
  • Royal Society of Chemistry Activities to Develop a Data Repository for Chemistry-Specific Data
  • Data enhancing the Royal Society of Chemistry publication archive
  • Royal Society of Chemistry developments to support open drug discovery
  • The marriage of ACD/Labs technologies to eScience Projects at the Royal Society of Chemistry
  • Looking Back to the Future: Predicting in Vivo Efficacy of Small Molecules versus Mycobacterium tuberculosis
  • Truth in structue – Quicker ways to natural product structures that don't require correction
  • Real structures for real natural products - really getting them right and getting them faster
  • Navigating chemistry requirements for data management and electronic notebooks: A case study
  • Curing TB with open science
  • The Synthesis and STM/AFM Imaging of ‘Olympicene’ Benzo[ cd ]pyrenes
  • Structure Elucidation Using Strict Structure Generation
  • The Royal Society of Chemistry and the delivery of chemistry data repositories for the community
  • Bigger data, collaborative tools and the future of predictive drug discovery
  • Scientific Lenses to Support Multiple Views over Linked Chemistry Data
  • Scientific lenses to support multiple views over linked chemistry data
  • Navigating scientific resources using wiki-based resources
  • Crowdsourcing Chemistry for the Community – 5 Years of Experiences
  • The Possibilities and Pitfalls of Internet-Based Chemical Data
  • ChemSpider Online - The Vision and Challenges Associated With Building the ChemSpider Resource for Chemists
  • Collaborative Computational Technologies for Biomedical Research: An Enabler Of More Open Drug Discovery
  • Computer-Assisted Methods for Molecular Structure Elucidation: Realizing a Spectroscopist′s Dream
  • Who knew I would get here from there: How I became the ChemConnector
  • Using the BRAIN, biorelations and intelligence network, for knowledge discovery
  • Engaging students in publishing on the internet early in their careers
  • A predictive ligand based Bayesian model for human drug induced liver injury
  • Facilitating scientific discovery through crowdsourcing and distributed participation
  • ChemSpider and Traveling the Internet via Chemical Structures
  • ChemSpider – A Combination Platform of Free Chemistry Database, Free Prediction Engines and Crowdsourcing Environment
  • Data Enhancing the RSC Archive
  • ChemSpider – disseminating data and enabling an abundance of chemistry platforms
  • Online Social Networking for the Chemical Sciences
  • eScience at the Royal Society of Chemistry: Current Initiatives
  • Challenging, cajoling and rewarding the community for their contributions to online chemistry
  • Dispensing Processes Impact Apparent Biological Activity as Determined by Computational and Statistical Analyses
  • The Expansive Reach of ChemSpider as a Resource for the Chemistry Community
  • How to Build an Online Profile as a Scientist
  • Challenges and Recommendations for Obtaining Chemical Structures of Industry-Provided Repurposing Candidates
  • Dispensing Processes Profoundly Impact Biological Assays and Computational and Statistical Analyses
  • The RSC chemical validation and standardization platform, a potential path to quality-conscious databases
  • Blog to Wikipedia to ChemSpider – Online Collaboration to Create a Wikipedia Article for BMS-906024
  • Delivering Curated Chemistry to the World via Crowdsourced Deposition and Annotation on ChemSpider
  • Do not be bemused by the BEMEWS Reaction
  • ChemSpider: A Chemistry Centric Hub to Navigate the Internet
  • The BEMEWS reaction using magnetic centered dendritic network growth of hydration spheres
  • ChemSPider - the Free Chemistry Database for the Community
  • Chemistry made mobile – the expanding world of chemistry in the hand
  • ChemSpider as a chemical term resolver
  • ChemSpider compound database as one of the pillars of a semantic web for chemistry
  • Approaches for extraction and digital chromatography of chemical data
  • Applying Computer Assisted Structure Elucidation Algorithms For The Purpose Of Structure Validation – Revisiting The NMR Assignments Of Hexacyclinol
  • Elucidating "Undecipherable" Chemical Structures Using Computer Assisted Structure Elucidation Approaches
  • Chemistry in the Kitchen: Mad Science Book Review
  • 13C-15N Connectivity networks via unsymmetrical indirect covariance processing of 1H-13C HSQC and 1H-15N IMPEACH spectra
  • A systematic approach for the generation and verification of structural hypotheses.
  • 13C-15N correlation via unsymmetrical indirect covariance NMR and Application to vinblastine
  • Application of unsymmetrical indirect covariance NMR methods to the computation of the 13C↔15N HSQC-IMPEACH and 13C↔15N HMBC-IMPEACH correlation spectra
  • ChemSpider: how a free community resource of data can support the teaching of NMR spectroscopy
  • Why Open Drug Discovery Needs Four Simple Rules for Licensing Data and Models
  • ChemSpider reactions – delivering a free community resource of chemical syntheses
  • ChemSpider as a hub for online chemical information resources
  • Utilizing Online Databases for the Purpose of Structure Identification – Approaches Utilizing the ChemSpider Resource
  • Dispensing Processes Impact Apparent Biological Activity as Determined by Computational and Statistical Analyses
  • Scientific competency questions as the basis for semantically enriched open pharmacological space development
  • Precompetitive preclinical ADME/Tox data: set it free on the web to facilitate computational model building and assist drug development.
  • The Free Database Where Community Contributions Count
  • RSC ChemSpider is the online chemistry database where community contributions count
  • Mining public domain data as a basis for drug repurposing
  • In silico repositioning of approved drugs for rare and neglected diseases
  • Meta-analysis of molecular property patterns and filtering of public datasets of antimalarial “hits” and drugs
  • Validating automated structure confirmation in a blind study
  • Smart Phones, a Powerful Tool in the Chemistry Classroom
  • Structure Revision of Asperjinone using Computer-Assisted Structure Elucidation (CASE) Methods
  • Open Drug Discovery Teams: A Chemistry Mobile App for Collaboration
  • Computational Approaches Used With Industry Provided Repurposing Candidates - Uses in Rare and Neglected Diseases
  • Approaches for extraction and digital chromatography of chemical data
  • ChemValidator – an online service for validating and standardizing chemical structure files
  • Leading Scientists into Openness
  • @ChemConnector and my personal experiences in participating in the expanding social networks for science
  • Liquid Handling Processes Impact Computational Modeling in Drug Discovery
  • Serving up and consuming community content for chemists using wikis
  • Public Chemical Compound Databases
  • On the Accuracy of Chemical Structures Found on the Internet
  • Teaching NMR Spectroscopy Using Online Resources from the Royal Society of Chemistry
  • Social networking tools as public representations of a scientist
  • The great promise of navigating the internet using InChIs
  • Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform
  • Structure Revision of Asperjinone using Computer-Assisted Structure Elucidation (CASE) Methods
  • Using Indirect Covariance Spectra to Identify Artifact Responses in Unsymmetrical Indirect Covariance Calculated Spectra
  • The Need for Systematic Naming Software Tools for Exchange of Chemical Information
  • Empirical and DFT GIAO quantum-mechanical methods of 13C chemical shifts prediction: competitors or collaborators?
  • Unsymmetrical Indirect Covariance Processing of Hyphenated and Long-Range Heteronuclear 2D NMR Spectra – Enhanced Visualization of 2JCH and 4JCH Correlation Responses
  • Incorporating Green Chemistry Concepts into Mobile Chemistry Applications and Their Potential Uses
  • NMR Chemical Shift Prediction by Atomic Increment Based Algorithms
  • Major Structural Components in Freshwater Dissolved Organic Matter
  • Mobile apps for chemistry in the world of drug discovery
  • Identification of “Known Unknowns” Utilizing Accurate Mass Data and ChemSpider
  • Obtaining Multi-step Correlations via Covariance Processing of COSY/GCOSY Spectra: Opportunities and Artifacts
  • Towards a gold standard and regarding quality in public domain chemistry databases and approaches to improving the situation
  • Four Disruptive Strategies for Removing Drug Discovery Bottlenecks
  • Why Open Drug Discovery Needs Four Simple Rules for Licensing Data and Models
  • The Application of Empirical Methods of 13C NMR Chemical Shift Prediction as a Filter for Determining Possible Relative Stereochemistry
  • The Application of Empirical Methods of 13C NMR Chemical Shift Prediction as a Filter for Determining Possible Relative Stereochemistry.
  • Structural revisions of natural products by Computer Assisted Structure Elucidation (CASE) Systems
  • Chemical Database Projects Delivered by RSC eScience
  • Reaching out to collaborators: crowdsourcing for pharmaceutical research
  • Improving online chemistry one structure at a time
  • Mobile apps for drug discovery
  • Finding promiscuous old drugs for new uses
  • ChemSpider: How a Free Community Resource of Data Can Support the Teaching of NMR Spectroscopy
  • Utilizing Long-Range 1H-15N 2D NMR Spectroscopy for Chemical Structure Elucidation and Confirmation
  • Challenges and recommendations for obtaining chemical structures of industry-provided repurposing candidates
  • Incorporating Green Chemistry Concepts into Mobile Chemistry Applications and Their Potential Uses
  • Blind trials of computer-assisted structure elucidation software
  • Elucidating 'undecipherable' chemical structures using computer-assisted structure elucidation approaches
  • Data enhancing the RSC Archive
  • Challenging, cajoling, and rewarding the community for their contributions to online chemistry
  • Open PHACTS: Meaningful linking of preclinical drug discovery knowledge
  • Dispensing processes profoundly impact biological assays and computational and statistical analyses
  • Engaging students in publishing on the internet early in their careers
  • Importance of standards for data exchange and interchange on the Royal Society of Chemistry eScience platforms
  • Tablets in the lab: Enabling the flow of chemical synthesis data into a chemistry repository
  • Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform
  • ChemSpider compound database as one of the pillars of a semantic web for chemistry
  • Collaborative computational technologies for biomedical research: An enabler of more open drug discovery
  • ChemSpider as a knowledge base
  • Delivering an online service for validating and standardizing chemical structure files using the ChemSpider platform
  • ChemSpider as a chemical term resolver
  • Chemistry made mobile - the expanding world of chemistry in the hand
  • Social profile of a chemist online: The potential profits of participation
  • Building support for the semantic web for chemistry at the Royal Society of Chemistry
  • Practical semantics in the pharmaceutical industry: The Open PHACTS project
  • Digitizing documents to provide a public spectroscopy database
  • Accessing chemical health and safety data online using Royal Society of Chemistry resources
  • RSC chemical validation and standardization platform: A potential path to quality-conscious databases
  • Apps and approaches to mobilizing chemistry from the Royal Society of Chemistry
  • Scientific Requirements for the Next-Generation Semantic Web-Based Chemogenomics and Systems Chemical Biology Molecular Information System OPS
  • Assessing bioaccumulation of polybrominated diphenyl ethers for aquatic species by QSAR modeling
  • Comparison of Different Approaches to Define the Applicability Domain of QSAR Models
  • ChemSpider reactions: Delivering a free community resource of chemical syntheses
  • Challenging, cajoling, and rewarding the community for their contributions to online chemistry
  • Navigating scientific resources using wiki-based resources
  • Quantitative Structure-Activity Relationship Models for Ready Biodegradability of Chemicals
  • Approaches for extraction and "digital chromatography" of chemical data - a perspective from the RSC
  • ChemSpider: Disseminating data and enabling an abundance of chemistry platforms
  • Structure revision of asperjinone using computer-assisted structure elucidation methods
  • Annotating human P-glycoprotein bioassay data
  • Automated systematic nomenclature generation for organic compounds
  • Four disruptive strategies for removing drug discovery bottlenecks
  • A combined atomic force microscopy and computational approach for the structural elucidation of breitfussin A and B: Highly modified halogenated dipeptides from thuiaria breitfussi
  • Review of “Contemporary computer-assisted approaches to molecular structure elucidation (new developments in NMR)” by Mikhail E Elyashberg, Antony Williams and Kirill Blinov
  • Incorporating Commercial and Private Data into an Open Linked Data Platform for Drug Discovery
  • Cheminformatics workflows using mobile apps
  • Disruptive Strategies for Removing Drug Discovery Bottlenecks
  • Disruptive Strategies for Removing Drug Discovery Bottlenecks
  • Accessing, Using, and Creating Chemical Property Databases for Computational Toxicology Modeling
  • Hosting a Compound Centric Community Resource for Chemistry Data
  • LASSO-ing Potential Nuclear Receptor Agonists and Antagonists: A New Computational Method for Database Screening
  • The ChEMBL database as linked open data
  • A Combined Atomic Force Microscopy and Computational Approach for the Structural Elucidation of Breitfussin A and B: Highly Modified Halogenated Dipeptides from Thuiaria breitfussi
  • Accessing, using, and creating chemical property databases for computational toxicology modeling.
  • Scientific requirements for the next-generation semantic web-based chemogenomics and systems chemical biology molecular information system OPS
  • Accessing, using, and creating chemical property databases for computational toxicology modeling
  • Index
  • Chemspider: A Platform for Crowdsourced Collaboration to Curate Data Derived From Public Compound Databases
  • Collaborations in Chemistry
  • Collaborative Computational Technologies for Biomedical Research
  • Frontmatter
  • Towards a gold standard: Regarding quality in public domain chemistry databases and approaches to improving the situation
  • List of available commercial software programs for nomenclature generation
  • The challenges of drawing Vitamin K correctly on public domain databases
  • Collaborations in Life Science Research Tagxedo
  • The Flowchart for ACD Structure Elucidator CASE System
  • Intuitive Vs Predicted N15 Spectral Windows
  • Leave One Out N15 Prediction Analysis
  • Biochemical nomenclature support
  • How can the International Chemical Identifier (InChI) be extended to non-trivial chemicals?
  • Putting chemistry into the hands of students - chemistry made mobile using resources from the Royal Society of Chemistry
  • Mobile apps for drug discovery
  • Toward a gold standard: Improving the quality of public domain chemistry databases
  • Learning about cheminformatics through an education wiki
  • Chemistry in the hand: The delivery of structure databases and spectroscopy gaming on mobile devices
  • Leveraging Open Notebook Science for solubility and melting point predictions for optimizing reactions and recrystallizations
  • Aligning scientific expertise and passion through a career path in the chemical sciences
  • ChemSpider: Does community engagement work to build a quality online resource for chemists?
  • How the web has weaved a web of interlinked chemistry data
  • Serving up and consuming community content for chemists using wikis
  • Hosting a Compound Centric Community Resource for Chemistry Data
  • Mining public domain data as a basis for drug repurposing
  • Social networking tools as public representations of a scientist
  • Great promise of navigating the internet using InChIs
  • Teaching NMR spectroscopy using online resources from the Royal Society of Chemistry
  • On the accuracy of chemical structures found on the internet
  • Failed Support in Nomeclature Programs
  • InChI: Connecting and navigating chemistry
  • In silico repositioning of approved drugs for rare and neglected diseases
  • Redefining cheminformatics with intuitive collaborative mobile apps
  • Open drug discovery teams: A chemistry mobile app for collaboration
  • Chemical Names and Drawing Order
  • A quality alert and call for improved curation of public chemistry databases
  • Open PHACTS: Semantic interoperability for drug discovery
  • Calculated C13 vs N15 2D NMR plot for strychnine
  • Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation
  • Why Open Drug Discovery Needs Four Simple Rules for Licensing Data and Models
  • Identification of "known unknowns" utilizing accurate mass data and chemspider
  • Chapter 12. Ligand-Based Modeling of Toxicity
  • ONS Open Melting Point Collection
  • Standards for Collaborative Computational Technologies for Biomedical Research
  • Current and Future Challenges for Collaborative Computational Technologies for the Life Sciences
  • Utilizing open source software to facilitate communication of chemistry at RSC
  • Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information
  • Scientific lenses over linked data: An approach to support task specific views of the data. A vision
  • Utilizing open source software to facilitate communication of chemistry at RSC
  • A systematic approach for the generation and verification of structural hypotheses
  • Enhancing Learning with Online Resources, Social Networking, and Digital Libraries
  • Smart phones, a powerful tool in the chemistry classroom
  • When pharmaceutical companies publish large datasets: An abundance of riches or fool's gold?
  • A predictive ligand-based Bayesian model for human drug-induced liver injury
  • LASSO-ing potential pregnane X receptor agonists
  • ChemSpider: How an online resource of chemical compounds, reaction syntheses, and property data can support green chemistry
  • RSC vertical bar ChemSpider as an environment for teaching and sharing chemistry
  • ChemSpider: How a free community resource of data can support teaching NMR spectroscopy
  • Enhancing Learning with Online Resources, Social Networking, and Digital Libraries
  • A structure-based community for chemists
  • Chem Spider: Integrating Structure-Based Resources Distributed across the Internet
  • Mobile chemistry - chemistry in your hands and in your face
  • How community crowdsourcing and social networking is helping to build a quality online resource for chemists
  • Chemistry in your hand: Using mobile devices to access public chemistry compound data
  • Wiki resources for chemical education
  • Structure representations in public chemistry databases: The challenges of validating the chemical structures for 200 top-selling drugs
  • Automatic vs. manual curation of a multi-source chemical dictionary: The impact on text mining
  • Erratum: Automatic vs. manual curation of a multi-source chemical dictionary: The impact on text mining (Journal of Cheminformatics (2010) 2 (3))
  • Meta-analysis of molecular property patterns and filtering of public datasets of antimalarial "hits" and drugs
  • Mobile apps for chemistry in the world of drug discovery
  • N15 NMR spectroscopy
  • N15 NMR spectroscopy
  • N15 NMR spectroscopy
  • Online chemical modeling environment (OCHEM): Web platform for data storage, model development and publishing of chemical information
  • Precompetitive preclinical ADME/Tox data: Set it free on the web to facilitate computational model building and assist drug development
  • Crowdsourced Chemistry Why Online Chemistry Data Needs Your Help
  • ChemSpider: An Online Chemical Information Resource
  • Empirical and DFT GIAO quantum-mechanical methods of (13)C chemical shifts prediction: competitors or collaborators?
  • ChemSpider: Integrating Structure-Based Resources Distributed across the Internet
  • The Spectral Game: Learning spectroscopy using open data
  • How Community Crowdsourcing and Social Networking is Helping to Build a Quality Online Resource for Chemists
  • ChemInform Abstract: Computer-Assisted Methods for Molecular Structure Elucidation: Realizing a Spectroscopist′s Dream
  • A perspective of publicly accessible/open-access chemistry databases
  • Internet-based tools for communication and collaboration in chemistry
  • Applying computer-assisted structure elucidation algorithms for the purpose of structure validation: Revisiting the NMR assignments of hexacyclinol
  • Cleaning up chemistry for the pharma industry: Delivering a flexible platform for interrogating the FDA DailyMed website
  • CINF 48-Using text-mining and crowdsourced curation to build a structure centric community for chemists
  • CINF 3-Building an integrated system for chemistry markup and online publishing integrated to online chemistry resources
  • CINF 25-ChemSpider: Building a structure-centric community for chemists
  • CINF 66-Can a free access structure-centric community for chemists benefit drug discovery?
  • How a structure-centric community for chemists can benefit drug discovery - Virtual screening experiments utilizing a publicly accessible ligand database, QSAR modeling tools, and a virtual docking software package
  • CINF 63-Oops and downs of resolving InChIs for the chemistry community
  • Text mining for chemistry and building a public platform for document markup
  • Going a mile InChI by InChI: Enabling online chemistry at ChemSpider
  • Optimization of the Ugi Reaction Using Parallel Synthesis and Automated Liquid Handling
  • Computer-assisted methods for molecular structure elucidation: Realizing a spectroscopist's dream
  • Computer-assisted structure verification and elucidation tools in NMR-based structure elucidation
  • The spectral game: Leveraging open data and crowdsourcing for education
  • Multistep correlations via covariance processing of COSY/GCOSY spectra: Opportunities and artifacts
  • Development of a fast and accurate method of 13C NMR chemical shift prediction
  • The application of empirical methods of (13)C NMR chemical shift prediction as a filter for determining possible relative stereochemistry
  • Citizen Scientists and Their Contributions to Internet Based Chemistry
  • Automated Identification and Conversion of Chemical Names to Structure-Searchable Information
  • Automated structure verification based on1H NMR prediction
  • Computational approaches to the prediction of blood-brain barrier permeability: Comparative analysis of CNS drugs vs. the secretase inhibitors for Alzheimer's disease
  • COMMUNICATIONS-13C-15N Connectivity Networks via Unsymmetrical Indirect …
  • Major Structural Components in Freshwater Dissolved Organic Matter
  • Applications of15N NMR Spectroscopy in Alkaloid Chemistry
  • 13C-15N correlation via unsymmetrical indirect covariance NMR: Application to vinblastine
  • Fuzzy structure generation: A new efficient tool for Computer-Aided Structure Elucidation (CASE)
  • Application of unsymmetrical indirect covariance NMR methods to the computation of the (13)C <--> (15)N HSQC-IMPEACH and (13)C <--> (15)N HMBC-IMPEACH correlation spectra
  • Automated structure verification based on a combination of 1D (1)H NMR and 2D (1)H - (13)C HSQC spectra
  • Performance validation of neural network based (13)c NMR prediction using a publicly available data source
  • The use of unsymmetrical indirect covariance NMR methods to obtain the equivalent of HSQC-NOESY data
  • Toward more reliable 13C and 1H chemical shift prediction: a systematic comparison of neural-network and least-squares regression based approaches
  • Unsymmetrical indirect covariance processing of hyphenated and long-range heteronuclear 2D NMR spectra - Enhanced visualization of 2 J CH and 4 J CH correlation responses
  • Using indirect covariance spectra to identify artifact responses in unsymmetrical indirect covariance calculated spectra
  • Using unsymmetrical indirect covariance processing to calculate GHSQC-COSY spectra
  • Utilizing Long-Range 1 H- 15 N 2-D NMR Spectroscopy for Chemical Structure Elucidation and Confirmation
  • Fuzzy Structure Generation: A New Efficient Tool for Computer-Aided Structure Elucidation (CASE).
  • Are Deterministic Expert Systems for Computer-Assisted Structure Elucidation Obsolete?
  • 13 C- 15 N Connectivity networks via unsymmetrical indirect covariance processing of 1 H- 13 C HSQC and 1 H- 15 N IMPEACH spectra
  • An expert system for automated structure elucidation utilizing 1H-1H, 13C-1H and 15N-1H 2D NMR correlations
  • Automated structure elucidation of two unexpected products in a reaction of an α, β- …
  • Computer-aided determination of relative stereochemistry and 3D models of complex organic molecules from 2D NMR spectra
  • Erratum: Using neural networks for13C NMR chemical shift prediction - Comparison with traditional methods (Journal of Magnetic Resonance (2002) 157 (242-252))
  • Identifying residues in natural organic matter through spectral prediction and pattern matching of 2D NMR datasets
  • Variable-temperature high-pressure investigation of the cobalt-59 NMR spectroscopy of aqueous K3[Co(CN)6]
  • Software for interactive curve resolution using simplisma
  • Homogenizing analytical data from multiple vendors into a unified workspace.
  • Mobile chemistry - Structure databases in your palm and your pocket.
  • Teaching and learning of strucural organic chemistry with nomenclature/structure software.
  • New family of anomalous radical cyclization reactions.
  • F-19NRM prediction - Tools for enabling assignment of NMR spectra of fluorinated compounds.
  • NMR prediction software and applications to the screening of combinatorial libraries.
  • Homogenizing analytical data from multiple vendors into a unified workspace.
  • Software tools for enhancing the educational experience.
  • An integrated desktop mass spectrometry processing and molecular structure management system
  • The ACS style guide: effective communication of scientific information
  • Computer-assisted structure elucidation of natural products with limited 2D NMR data: Application of the StrucEluc system
  • Quindolinocryptotackieine: The elucidation of a novel indoloquinoline alkaloid structure through the use of computer-assisted structure elucidation and 2D NMR
  • Structure elucidation from 2D NMR spectra using the StrucEluc expert system: Detection and removal of contradictions in the data
  • Structure elucidator: A versatile expert system for molecular structure elucidation from 1D and 2D NMR data and molecular fragments
  • Unsymmetrical covariance processing of COSY or TOCSY and HSQC NMR data to obtain the equivalent of HSQC-COSY or HSQC-TOCSY spectra
  • A new approach to automated first-order multiplet analysis
  • Automated structure elucidation - the benefits of a symbiotic relationship between the spectroscopist and the expert system
  • Extracting knowledge and delivering data: From the analytical laboratory to the chemists desktop using web-enabled technologies
  • Long-range 1 H–15 N 2D NMR methods
  • Applications of Computer Software for the Interpretation and Management of Mass Spectrometry Data in Pharmaceutical Science
  • Structure Elucidation from 2D NMR Spectra Using the StrucEluc Expert System: Detection and Removal of Contradictions in the Data.
  • Structure Elucidator: A Versatile Expert System for Molecular Structure Elucidation from 1D and 2D NMR Data and Molecular Fragments
  • NMR ANALYSIS OF INTERFACIAL STRUCTURE TRANSITIONS ACCOMPANYING ELECTRON-TRANSFER THRESHOLD TRANSITION IN REVERSE MICROEMULSIONS
  • Global and internal molecular dynamics of poly (acrylamide-co-allyl 2-acetamido-2-deoxy- …
  • Substituent-induced chemical shifts of aromatic carbon centres in a series of non- …
  • Microstructure analysis at the percolation threshold in reverse microemulsions
  • Web-based information management system
  • Interactive computer-based pedagogical tools.
  • Completing the cycle of relating systematic names and chemical structures.
  • Facile rearrangements of alkynylamino heterocycles with noble metal cations.
  • NMR ANALYSIS OF PERCOLATION IN AOT TOLUENE REVERSE MICROEMULSIONS
  • SLIMS: A web-based solution for sample, structure, and spectral management.
  • 2D HETERONUCLEAR AND HOMONUCLEAR NMR-STUDY OF A K+ COMPETITIVE FLUORESCENT INHIBITOR OF THE H,K-ATPASE
  • SLIMS, a Spectral Laboratory Information Management System based on Web technology
  • Web-based access to structure-based prediction and databases for spectroscopy and physical properties.
  • High-throughput screening software tools for analytical spectroscopy.
  • Improved Baseline Recognition and Modeling of FT NMR Spectra
  • Single-Crystal EPR Study of Triplet Excitons in Tetraethylammonium 2,3,5,6-Tetracyanobenzoquinonide. Evidence for an Interdimer Triplet Exciton
  • Developments in NMR chemical shift prediction and utilization of user databases to improve possibilities for structure elucidation
  • A Mechanism for Heteroatom Scrambling in the Synthesis of Unsymmetrical …
  • Analysis of the 13C and 1H spectra of mixtures of benzylidene derivatives
  • 1H NMR Exchange Reactions in Tellurium(IV) Derivatives with Cleavage of Te-N Bonds
  • Reverse micelle to sponge phase transition
  • Carbon-carbon double-bond formation in the intermolecular acetonitrile reductive coupling …
  • Combined x-ray crystallographic, single-crystal EPR, and theoretical study of metal-centered …
  • Carbon-13 NMR relaxation study of the overall and internal motions in compounds …
  • Electron paramagnetic resonance study of the [W(CO)4{P(OMe)3}]- radical anion trapped in a single crystal of [N(PPh3)2][W(CO)4H{P(OMe)3}]
  • Single-crystal electron paramagnetic resonance study of triplet excitons in [Fe(mesitylene)2 + 2][C3(C(CN)2) - 3]2
  • Single-crystal electron-spin resonance study of the 4-phenyl-1, 2, 3, 5-dithiadiazolyl …
  • MORE CARBON TAX
  • POLARISATIONS AND APPARENT DIPOLE MOMENTS OF 14 N-ALKYL BROMIDES BETWEEN METHYL AND OCTADECYL IN CARBON TETRACHLORIDE
  • MOLECULAR POLARISABILITY . MOLAR KERR CONSTANTS OF N-ALKYL BROMIDES
  • ALKYLIDENECYCLOBUTANES .2. OXIDATION OF BENZYLIDENECYCLOBUTANE AND OF BIS-(P-METHOXYPHENYL)METHYLENECYCLOBUTANE
  • LOW-ENERGY LARGE-ANGLE ELECTRON-IMPACT SPECTRA - HELIUM NITROGEN ETHYLENE AND BENZENE
  • SPECTROSCOPIC STUDIES .9. INFRARED SPECTRA AND STRUCTURE OF SOME CYCLOBUTANECARBOXYLIC ACIDS
  • SOME ENZYMIC SYNTHESES OF 15N-L-ASPARTIC ACID AND 15N-L-GLUTAMIC ACID
  • LOW-ENERGY ELECTRON-IMPACT STUDY OF 12-14-EV TRANSITIONS IN NITROGEN
  • REACTION BETWEEN ETHYL DIAZOACETATE AND ANTHRACENE AND PHENANTHRENE
  • ALKYLIDENECYCLOBUTANES .3. ADDITION OF HYDROGEN BROMIDE TO DIPHENYLMETHYLENECYCLOBUTANE
  • AERIAL ENERGY SURVEYING USING INFRA-RED TECHNIQUES
  • NMR RELAXATION STUDIES OF INTERNAL MOTIONS - A COMPARISON BETWEEN MICELLES AND RELATED SYSTEMS
  • An x-ray crystallographic and single-crystal EPR investigation of the cationic, iron-centered …
  • EPR spectra in γ-irradiated PPN+ HFeW (CO) 9-crystals NRCC No. 32321
  • Electron paramagnetic resonance studies of radical pairs [M(CO)5 -]2 (M = Cr, Mo, W) trapped in single crystals of PPh4 +HM(CO)5 -
  • Isolated free-radical pairs in Rb+ 18-crown-6 TCNQ- single crystals (TCNQ = tetracyanoquinodimethane)
  • Electron paramagnetic resonance study of isolated free radical pairs in M+ 18-crown-6 TCNQ-. (TCNQ = 7,7′,8,8′-tetracyano-p-quinodimethane; M = K, Rb)
  • EPR studies of chromium tungsten carbonyl sulfur dimer, S[M(CO)5]2-, radicals (M = chromium, tungsten) trapped in single crystals of bis(triphenylphosphino)imium salt, PPN+HS[M(CO)5]2-
  • SINGLE-CRYSTAL ELECTRON-PARAMAGNETIC RESONANCE STUDY OF TRIPLET EXCITONS IN [FE(MESITYLENE)22+][C3(C(CN)2)3-]2
  • EPR-SPECTRA OF (C5ME5)MOCL2(PME3)2 IN SOLUTION AND IN SINGLE-CRYSTALS OF (C5ME5)MOCL(PME3)2(N2)
  • AGEING IN NIOBIUM-RICH NIOBIUM-HAFNIUM-CARBON ALLOYS
  • 1H and 13C chemical shift assignments of para-substituted aryl 2-acetamido-2-deoxy-β-D- …
  • ESR spectrum of the diiron octacarbonyl (Fe2 (CO) 8-) radical trapped in single crystals of …
  • Exchange processes in diselenium and selenium-sulfur dihalides, Se 2 X 2  and SeSX …
  • EPR studies of M(CO)5- radicals (M = chromium, molybdenum, tungsten) trapped in single crystals of PPN+HM(CO)5-
  • In Silico Prediction of Physicochemical Properties of Environmental Chemicals Using Molecular Fingerprints and Machine Learning
  • ChemInform Abstract: Structural Revisions of Natural Products by Computer-Assisted Structure Elucidation (CASE) Systems
  • Chemistry in your kitchen
  • Finding Promiscuous Old Drugs for New Uses
  • Long-Range1H—15N Heteronuclear Shift Correlation
  • Reaching Out to Collaborators: Crowdsourcing for Pharmaceutical Research
  • Reverse micelle to sponge phase transition
  • THE CONFIGURATION OF THE SO-CALLED DIPHENYLMALEINITRILE
  • THE NEAR INFRA-RED ABSORPTION OF NORMAL ALCOHOLS AND THEIR BROMIDES
  • MOLECULAR POLARISABILITY - THE MOLAR KERR CONSTANTS OF PHENOL AND ITS PARA-METHYL, CHLORO-DERIVATIVES, BROMO-DERIVATIVES, AND NITRO-DERIVATIVES
  • THE OXIDATION OF DIPHENYLMETHYLENECYCLOBUTANE
  • MOLECULAR POLARISABILITY - THE MOLAR KERR CONSTANTS AT INFINITE DILUTION IN BENZENE OF 7 NORMAL ALCOHOLS
  • MOLECULAR POLARISABILITY - CHLOROBENZENE AS SOLVENT FOR DETERMINATION OF MOLAR KERR CONSTANTS OF SOLUTES
  • MOLECULAR POLARISABILITY - THE ANISOTROPY OF THE H-O BOND IN NORMAL ALCOHOLS
  • THE DIELECTRIC POLARISATIONS AND APPARENT DIPOLE MOMENTS OF ALCOHOLS AS SOLUTES
  • DIELECTRIC RELAXATION TIMES FOR NORMAL ALCOHOLS AT INFINITE DILUTION IN CARBON TETRACHLORIDE OR BENZENE
  • MOLECULAR POLARISABILITY - CHLOROFORM AS A SOLVENT FOR DETERMINATION OF MOLAR KERR CONSTANTS OF SOLUTES
  • STERIC EFFECTS IN SYSTEM PHC(R)
  • ONS Open Melting Point Collection
  • Chapter 6. CASE 2D NMR-based Expert Systems
  • Are deterministic expert systems for computer-assisted structure elucidation obsolete?
  • Conclusions
  • Chapter 11. Challenging Structure Elucidator
  • Chapter 7. The Knowledge Base of the Structure Elucidator CASE System
  • Chapter 14. An Evaluation of the Performance of the Structure Elucidator System
  • Chapter 12. Structural Revisions of Natural Products with the Aid of the Structure Elucidator System
  • Chapter 9. Approaches to Algorithmic Structure Elucidation
  • Chapter 10. The Challenge of Non-Standard Spectral Responses and the Role of Fuzzy Structure Generation
  • Chapter 8. Primary Data Processing: Preparation, Input and Checking
  • Chapter 5. CASE Expert Systems Based on 1D NMR Spectra
  • Chapter 2. Cognitive Peculiarities of the Structure Elucidation Problem
  • Chapter 16. Small-molecule Bioactivity Databases
  • CAS Common Chemistry in 2021: Expanding Access to Trusted Chemical Information for the Scientific Community
  • Integrative exposomic, transcriptomic, epigenomic analyses of human placental samples links understudied chemicals to preeclampsia
  • A Framework for Utilizing High‐Resolution Mass Spectrometry and Nontargeted Analysis in Rapid Response and Emergency Situations
  • Identification of Branched and Linear Forms of PFOA and Potential Precursors: A User-Friendly SMILES Structure-based Approach
  • In Silico Methods for Environmental Risk Assessment: Principles, Tiered Approaches, Applications, and Future Perspectives
  • An Introduction to the Benchmarking and Publications for Non-Targeted Analysis Working Group
  • Towards reproducible structure-based chemical categories for PFAS to inform and evaluate toxicity and toxicokinetic testing
  • FluoroMatch: A Comprehensive Software for Non-Targeted PFAS Analysis
  • Uncertainty estimation strategies for quantitative non-targeted analysis
  • Personal External Exposomes from Around the World
  • 50 chemical exposures of concern discovered using wearable passive samplers and gas chromatography high-resolution mass spectrometry in South African children
  • Assembly and Curation of Lists of Per- and Polyfluoroalkyl Substances (PFAS) to Support Environmental Science Research
  • A regression-based QSAR-model to predict acute toxicity of aromatic chemicals in tadpoles of the Japanese brown frog (Rana japonica): Calibration, validation, and future developments to support risk assessment of chemicals in amphibians
  • Progress Towards an OECD Reporting Framework for Transcriptomics and Metabolomics in Regulatory Toxicology
  • The 2021 update of the EPA’s adverse outcome pathway database
  • Repurposing Quaternary Ammonium Compounds as Potential Treatments for COVID-19
  • Chapter 39 Applications of the US EPA CompTox Chemicals Dashboard to support mass spectrometry and breath research
  • Generalized Read-Across (GenRA): A workflow implemented into the EPA CompTox Chemicals Dashboard.
  • Evidence for Cross Species Extrapolation of Mammalian-Based High-Throughput Screening Assay Results
  • An ecotoxicological view on neurotoxicity assessment
  • Free access platforms for integrating environmental chemical exposure and hazard information
  • The U.S. EPA Activities and Information Systems Used for Chemical Exposure Screening, Modelling and Prioritisation and Risk-Based Decision Making: Needs, Challenges and Opportunities for Data Sharing and Interoperability of Tools on Global Scale Including IPCHEM
  • Repurposing Quaternary Ammonium Compounds as Potential Treatments for COVID-19
  • Advances on a Decision Analytic Approach to Exposure‐Based Chemical Prioritization
  • ChemInform Abstract: Turning Spiroketals Inside Out: A Rearrangement Triggered by an Enol Ether Epoxidation.
  • Chapter 14 Increasing the Adoption of Advanced Techniques for the Structure Elucidation of Natural Products
  • ChemInform Abstract: Computer‐Assisted Structure Verification and Elucidation Tools in NMR‐based Structure Elucidation
  • An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modelling$
  • The use of New Approach methodologies for the environmental risk assessment of food and feed chemicals
  • Development of a CSRML version of the Analog identification Methodology (AIM) fragments and their evaluation within the Generalised Read-Across (GenRA) approach
  • The NORMAN Suspect List Exchange (NORMAN-SLE): facilitating European and worldwide collaboration on suspect screening in high resolution mass spectrometry
  • The chemical landscape of high-throughput new approach methodologies for exposure
  • Systematic evidence map (SEM) template: Report format and methods used for the US EPA Integrated Risk Information System (IRIS) program, Provisional Peer Reviewed Toxicity Value (PPRTV) program, and other “fit for purpose” literature-based human health analyses
  • Exploring chemical space in non-targeted analysis: a proposed ChemSpace tool
  • The NORMAN Suspect List Exchange (NORMAN-SLE): Facilitating European and Worldwide Collaboration on Suspect Screening in High Resolution Mass Spectrometry
  • Systematic Evidence Map for Over One Hundred and Fifty Per-and Polyfluoroalkyl Substances (PFAS)
  • Applications of the US EPA CompTox Chemicals Dashboard to support mass spectrometry and breath research
  • Laboratory information management systems (LIMS)
  • 13C-15N correlation via unsymmetrical indirect covariance NMR: Application to vinblastine
  • The application of 1H high-resolution magic-angle spinning NMR for the study of clay-organic associations in natural and synthetic complexes
  • Automated structure verification based on1H NMR prediction
  • Variable-temperature high-pressure investigation of the cobalt-59 NMR spectroscopy of aqueous K3[Co(CN)6]
  • Electron paramagnetic resonance study of the [W(CO)4{P(OMe)3}]- radical anion trapped in a single crystal of [N(PPh3)2][W(CO)4H{P(OMe)3}]
  • Erratum: Using neural networks for13C NMR chemical shift prediction - Comparison with traditional methods (Journal of Magnetic Resonance (2002) 157 (242-252))
  • Preface
  • Applications of 15N NMR Spectroscopy in Alkaloid Chemistry
  • Automated identification and conversion of chemical names to structure-searchable information
  • Electron paramagnetic resonance studies of radical pairs [M(CO)5-]2 (M = Cr, Mo, W) trapped in single crystals of PPh4+HM(CO)5-
  • Isolated free-radical pairs in Rb+ 18-crown-6 TCNQ- single crystals (TCNQ = tetracyanoquinodimethane)
  • Electron paramagnetic resonance study of isolated free radical pairs in M+ 18-crown-6 TCNQ-. (TCNQ = 7,7′,8,8′-tetracyano-p-quinodimethane; M = K, Rb)

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