Antony Williams

Computational Chemist, National Center for Computational Toxicology, 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
  • When pharmaceutical companies publish large datasets: an abundance of riches or fool's gold? DOI: 10.1016/j.drudis.2010.08.010
  • 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
  • Structural revisions of natural products by Computer-Assisted Structure Elucidation (CASE) systems
  • 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
  • Precompetitive preclinical ADME/Tox data: set it free on the web to facilitate computational model building and assist drug development DOI: 10.1039/b917760b
  • 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
  • Open Notebook Science Challenge: Solubilities of Organic Compounds in Organic Solvents
  • Open Notebook Science Challenge: Solubilities of Organic Compounds in Organic Solvents
  • N15 NMR spectroscopy
  • N15 NMR spectroscopy
  • N15 NMR spectroscopy
  • Meta-analysis of molecular property patterns and filtering of public datasets of antimalarial “hits” and drugs DOI: 10.1039/c0md00129e
  • Meta-analysis of molecular property patterns and filtering of public datasets of antimalarial “hits” and drugs DOI: 10.1039/c0md00129e
  • 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
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