Dr Antony John Williams
United States Environmental Protection Agency
Government Employee, Chemistry
United States
My co-authors include
Dr Carolina Horta Andrade
Prof. Jason E Bara
Dr Colin R Batchelor
Find me at
My Publications
An ecotoxicological view on neurotoxicity assessment
Environmental Sciences Europe
December 2018
EPA’s non-targeted analysis collaborative trial (ENTACT): genesis, design, and initial ...
Analytical and Bioanalytical Chemistry
December 2018
“MS-Ready” structures for non-targeted high-resolution mass spectrometry screening studies
Journal of Cheminformatics
August 2018
OPERA models for predicting physicochemical properties and environmental fate endpoints
Journal of Cheminformatics
March 2018
Construction of a per- and polyfluoroalkyl substances (PFAS) screening library
Environmental Health Perspectives
January 2019
Per- and polyfluoroalkyl substances (PFASs) are a group of fluorinated substances of interest to researchers, regulators, and the public due to their widespread presence in the environment. A few P...
Predicting molecular initiating events using chemical target annotations and gene expre...
BioData Mining
March 2022
Assessing the External Exposome Using Wearable Passive Samplers and High-Resolution Mas...
Environmental Science & Technology
January 2022
ELIXIR and Toxicology: a community in development
F1000Research
November 2021
ACD/Structure Elucidator: 20 Years in the History of Development
Molecules
November 2021
Predicting compound amenability with liquid chromatography-mass spectrometry to improve...
Analytical and Bioanalytical Chemistry
October 2021
Sourcing data on chemical properties and hazard data from the US-EPA CompTox Chemicals ...
Environment International
September 2021
Assessing the external exposome of South African children using wearable passive sample...
August 2021
Development and Application of Liquid Chromatographic Retention Time Indices in HRMS-Ba...
Analytical Chemistry
August 2021
Chemical Characterization of Recycled Consumer Products Using Suspect Screening Analysis
Environmental Science & Technology
August 2021
FluoroMatch 2.0—making automated and comprehensive non-targeted PFAS annotation a reality
Analytical and Bioanalytical Chemistry
May 2021
Bioactivity Profiling of Per- and Polyfluoroalkyl Substances (PFAS) Identifies Potentia...
Toxicology
April 2021
Using the US EPA CompTox Chemicals Dashboard to interpret targeted and non-targeted GC–...
Journal of Breath Research
March 2021
Enabling High-Throughput Searches for Multiple Chemical Data Using the U.S.-EPA CompTox...
Journal of Chemical Information and Modeling
January 2021
The Tox21 10K Compound Library: Collaborative Chemistry Advancing Toxicology
Chemical Research in Toxicology
November 2020
Revisiting Five Years of CASMI Contests with EPA Identification Tools
Metabolites
June 2020
Repurposing Quaternary Ammonium Compounds as Potential Treatments for COVID-19
Pharmaceutical Research
May 2020
CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity
Environmental Health Perspectives
February 2020
In silico MS/MS spectra for identifying unknowns: a critical examination using CFM-ID a...
Analytical and Bioanalytical Chemistry
January 2020
EPA’s DSSTox database: History of development of a curated chemistry resource supportin...
Computational Toxicology
November 2019
Open-source QSAR models for pKa prediction using multiple machine learning approaches
Journal of Cheminformatics
September 2019
Centralized resource for chemicals from the human volatilome in an interactive open-sou...
Journal of Breath Research
August 2019
Linking in silico MS/MS spectra with chemistry data to improve identification of unknowns
Scientific Data
August 2019
Supporting non-target identification by adding hydrogen deuterium exchange MS/MS capabi...
Analytical and Bioanalytical Chemistry
June 2019
The next generation blueprint of computational toxicology at the U.S. Environmental Pro...
Toxicological Sciences
March 2019
Using prepared mixtures of ToxCast chemicals to evaluate non-targeted analysis (NTA) me...
Analytical and Bioanalytical Chemistry
January 2019
Connecting environmental exposure and neurodegeneration using cheminformatics and high ...
Environmental Science Processes & Impacts
January 2019
Generalized Read-Across (GenRA): A workflow implemented into the EPA CompTox Chemicals ...
ALTEX
January 2019
Evidence for Cross Species Extrapolation of Mammalian-Based High-Throughput Screening A...
Environmental Science & Technology
October 2018
A Qualitative Modeling Approach for Whole Genome Prediction Using High-Throughput Toxic...
Frontiers in Pharmacology
October 2018
Free access platforms for integrating environmental chemical exposure and hazard inform...
Toxicology Letters
October 2018
Rapid experimental measurements of physicochemical properties to inform models and testing
The Science of The Total Environment
September 2018
The Chemical and Products Database, a resource for exposure-relevant data on chemicals ...
Scientific Data
July 2018
Advances on a Decision Analytic Approach to Exposure‐Based Chemical Prioritization
Risk Analysis
May 2018
NMReDATA, a standard to report the NMR assignment and parameters of organic compounds
Magnetic Resonance in Chemistry
April 2018
Evaluating opportunities for advancing the use of alternative methods in risk assessmen...
Toxicology in Vitro
April 2018
Suspect screening and non-targeted analysis of drinking water using point-of-use filters
Environmental Pollution
March 2018
A review using PubMed of drug repurposing
Drug Discovery Today
March 2018
Suspect Screening Analysis of Chemicals in Consumer Products
Environmental Science & Technology
February 2018
High-throughput in-silico prediction of ionization equilibria for pharmacokinetic modeling
The Science of The Total Environment
February 2018
Computational Tools for ADMET Profiling
January 2018
Toward the Rational Design of Sustainable Hair Dyes Using Cheminformatics Approaches: S...
ACS Sustainable Chemistry & Engineering
January 2018
A Comparison of Three Liquid Chromatography (LC) Retention Time Prediction Models
Talanta
January 2018
Integrating tools for non-targeted analysis research and chemical safety evaluations at...
Journal of Exposure Analysis and Environmental Epidemiology
December 2017
The PubMed Abstract Sifter - An Integrated Microsoft Excel-PubMed Desktop Application
F1000Research
December 2017
The CompTox Chemistry Dashboard: a community data resource for environmental chemistry
Journal of Cheminformatics
November 2017
Predicting in vivo effect levels for repeat-dose systemic toxicity using chemical, biol...
Archives of Toxicology
October 2017
Predictive Structure-Based Toxicology Approaches To Assess the Androgenic Potential of ...
Journal of Chemical Information and Computer Sciences
October 2017
Exposome-Scale Investigations Guided by Global Metabolomics, Pathway Analysis, and Cogn...
Analytical Chemistry
September 2017
Online networking, data sharing and research activity distribution tools for scientists
F1000Research
August 2017
Predicting organ toxicity using in vitro bioactivity data and chemical structure
Chemical Research in Toxicology
August 2017
Exposing the Exposome with Global Metabolomics and Cognitive Computing
June 2017
The Future of Chemical Information Is Now
Chemistry International
May 2017
Open data sharing can contribute to the identification of chemicals in the environment
Environmental Science & Technology
May 2017
Lab information Management Systems for Analytical Laboratories
January 2017
Weaver's historic accessible collection of synthetic dyes: a cheminformatics analysis
Chemical Science
January 2017
Machine Learning Approaches to Predict PhysChem Properties of Environmental Chemicals
Journal of Chemical Information and Computer Sciences
December 2016
Using the EPA CompTox Chemistry Dashboard to Assist in Identifying Chemicals in the Env...
Analytical and Bioanalytical Chemistry
December 2016
Open Data, Open Database and Open Source Code for 3D Printable Chemical Crystal Structures
Journal of Cheminformatics
November 2016
Does automated curation and data standardization contribute to improved QSAR Models?
SAR and QSAR in Environmental Research
November 2016
Prediction of Estrogenic Bioactivity of Environmental Chemical Metabolites
Chemical Research in Toxicology
September 2016
Green chemistry mobile apps
September 2016
What is the relationship between academia and industry in terms of how professors shoul...
Chem
August 2016
ToxCast Chemical Landscape: Paving the Road to 21st Century Toxicology
Chemical Research in Toxicology
July 2016
Some introductory guidance regarding big data and its introduction into chemical education
Journal of Chemical Education
March 2016
Using mass spectrometry and reference databases to identify chemicals in house dust
Environment International
March 2016
CERAPP: Collaborative Estrogen Receptor Activity Prediction Project
Environmental Health Perspectives
February 2016
Can Open Drug Discovery efforts contribute to a cure for the Zika Virus?
F1000Research
February 2016
How Kudos can help you increase readership and broaden the context of your work
INFORM International News on Fats Oils and Related Materials
February 2016
Extracting and Modeling a Large Melting Point Dataset (300k) from a Patent Collection
Journal of Cheminformatics
January 2016
In Silico Study of In Vitro GPCR Assays by QSAR Modeling
January 2016
High Throughput Screening Methods
January 2016
Small molecule bioactivity databases
January 2016
Chapter 3. Nuclear Magnetic Resonance Experiments Applicable to the Elucidation and Cha...
January 2016
Ambiguity of non-systematic chemical identifiers within and between small-molecule data...
Journal of Cheminformatics
November 2015
Spiroketals and teddy bears - you can turn both of them inside out
ChemistryOpen
September 2015
Turning Spiroketals Inside Out: A Rearrangement Triggered by an Enol Ether Epoxidation
ChemistryOpen
September 2015
Docking-based classification models for exploratory toxicology studies on high-quality ...
Future Medicinal Chemistry
September 2015
Integrated Model of Chemical Perturbations of a Biological Pathway Using 18In VitroHigh...
Toxicological Sciences
August 2015
From chemistry to biology database curation
Drug Discovery Today Technologies
July 2015
The Chemical Validation and Standardization Platform (CVSP): large-scale automated vali...
Journal of Cheminformatics
June 2015
Turning Spiroketals Inside Out: A Rearrangement Triggered by an Enol Ether Epoxidation
ChemistryOpen
June 2015
Predicting Hepatotoxicity Using ToxCastin VitroBioactivity and Chemical Structure
Chemical Research in Toxicology
April 2015
Adding Chemistry Functionality to a Generic Open Source Electronic Lab Notebook (Labtrove)
Journal of Chemical Information and Computer Sciences
March 2015
Publishing chemistry data in a way that allows computers to actually use it
Journal of Cheminformatics
March 2015
New Tools and Challenges for Chemical Education: Mobile Learning, Augmented Reality, an...
January 2015
Computer–Based Structure Elucidation from Spectral Data
January 2015
Strategies of Structure Elucidation
January 2015
Fundamentals of Structure Elucidator System
January 2015
Structure Elucidation Using Strict Structure Generation
January 2015
Problems Solved Using Fuzzy Structure Generation
January 2015
Simple Examples of Structure Elucidation
January 2015
Dereplication of natural products using minimal NMR data inputs
Organic & Biomolecular Chemistry
January 2015
January 2015
Chapter 8. 1H-NMR Spectroscopy: The Method of Choice for the Dereplication of Natural P...
January 2015
Applications of 1H–15N Long-Range Heteronuclear Shift Correlation and 15N NMR in Alkalo...
January 2015
Chapter 1. New Directions in Natural Products NMR: What Can We Learn by Examining How t...
January 2015
Chapter 11. Future Approaches for Data Processing
January 2015
Chapter 9. Application of Computer-assisted Structure Elucidation (CASE) Methods and NM...
January 2015
Rules for licensing data and computational models
December 2014
Associated challenges with the divergent expansions of public and commercial sources of...
Journal of Medicinal Chemistry
December 2014
Single Molecule Microscopy and Properties of Olympicene: Olympic Rings at the molecular...
Chemistry - A European Journal
December 2014
The replacement architecture for RSC's ChemSpider - the RSC Data Repository
Journal of Computer-Aided Molecular Design
August 2014
Truth in structue – Quicker ways to natural product structures that don't require corre...
Planta Medica
July 2014
Can drug discovery become more effective using open data and prediction tools?
Journal of Computer-Aided Molecular Design
June 2014
Predicting the efficiency of chemical compounds against the Tuberculosis bacterium
Journal of Chemical Information and Modeling
April 2014
Using Open Science Approaches to Find a Cure for Tuberculosis
Tuberculosis
March 2014
Solution for expression when biological objects are the same
January 2014
The Semantic Web – ISWC 2014
January 2014
Applying linked data approaches to pharmacology: Architectural decisions and implementa...
Semantic Web
January 2014
The Scientific Requirements for Integrating chemistry and biology data on the Open PHAC...
December 2013
Computational Chemogenomics
December 2013
Facilitating scientific discovery through crowdsourcing and distributed participation
EMBnet journal
October 2013
Scientific competency questions as the basis for semantically enriched open pharmacolog...
Drug Discovery Today
September 2013
Using molecular features to generate predictive models for Nuclear Receptors
Journal of Computational Medicine
June 2013
Providing the ChEMBL database in a semantic web form as linked open data
Journal of Cheminformatics
May 2013
Dispensing processes profoundly influence estimates of biological activity of compounds
PLoS ONE
May 2013
Quantitative Structure–Activity Relationship Models for Ready Biodegradability of Chemi...
Journal of Chemical Information and Computer Sciences
April 2013
Sharing precompetitive data and models may accelerate drug discovery
Drug Discovery Today
March 2013
How Computer-Assisted Structure Elucidation was used to correct a structure in the lite...
Journal of Natural Products
January 2013
Using Mobile Technologies for Cheminformatics Applications
Chem-Bio Informatics Journal
January 2013
Challenges associated with obtaining chemical structures of repurposing candidates from...
Drug Discovery Today
January 2013
Incorporating Commercial and Private Data into a Semantic Web Platform for Drug Discovery
January 2013
Teaching NMR Spectroscopy Using ChemSpider and other RSC resources
January 2013
Review of “Contemporary computer-assisted approaches to molecular structure elucidation...
Journal of Cheminformatics
January 2013
How Mobile Devices and Apps for Green Chemistry can bring value to scientists
ACS Sustainable Chemistry & Engineering
December 2012
InChI: connecting and navigating chemistry
Journal of Cheminformatics
December 2012
An outline of what Open PHACTS is
Drug Discovery Today
November 2012
Applying Atomic Force Microscopy and Computer Assisted Structure Elucidation in Tandem
Angewandte Chemie International Edition
October 2012
A Combined Atomic Force Microscopy and Computational Approach for the Structural Elucid...
Angewandte Chemie
October 2012
Assessing bioaccumulation of polybrominated diphenyl ethers for aquatic species by QSAR...
Chemosphere
October 2012
Simple Rules are needed for Licensing Data and Models for Open Drug Discovery
PLoS Computational Biology
September 2012
A review of chemical name generation software approaches for organic compounds
Wiley Interdisciplinary Reviews Computational Molecular Science
September 2012
Delivering an app on a mobile platform to enable collaboration in open drug discovery
Molecular Informatics
August 2012
Analysing bioassay data from the public domain for human P-glycoprotein inhibitors and ...
Molecular Informatics
August 2012
Using mobile apps for the application of cheminformatics - making it intuitive
Molecular Informatics
July 2012
What it will take to ensure that we build high quality public databases of chemical com...
Drug Discovery Today
July 2012
Comparison of Different Approaches to Define the Applicability Domain of QSAR Models
Molecules
April 2012
drug discovery bottlenecks
Nature Precedings
March 2012
drug discovery bottlenecks
Nature Precedings
March 2012
Blind trials of computer-assisted structure elucidation software
Journal of Cheminformatics
February 2012
Utilizing open source software to facilitate communication of chemistry at RSC
January 2012
Hosting a Compound Centric Community Resource for Chemistry Data
January 2012
Databases for computational toxicology
January 2012
Elucidating "Undecipherable" Chemical Structures Using CASE
Magnetic Resonance in Chemistry
January 2012
Identification of “Known Unknowns” Utilizing Accurate Mass Data and ChemSpider
Journal of the American Society for Mass Spectrometry
November 2011
Mobile apps for chemistry
Drug Discovery Today
November 2011
Quality of public chemistry databases
Drug Discovery Today
September 2011
ONS Open Melting Point Collection
Nature Precedings
August 2011
ONS Open Melting Point Collection
Nature Precedings
August 2011
The OCHEM web-based platform for data modeling/QSAR prediction
Journal of Computer-Aided Molecular Design
June 2011
new uses for old drugs
Pharmaceutical Research
May 2011
collaborative technologies for research
May 2011
Collaborations in chemistry
May 2011
Chemspider: A Platform for Crowdsourced Collaboration to Curate Data Derived From Publi...
May 2011
Standards for Collaborative Computational Technologies
May 2011
Challenges for collaborative computational technologies
May 2011
Frontmatter
May 2011
Index
May 2011
Smart Phones, a Powerful Tool in the Chemistry Classroom
Journal of Chemical Education
April 2011
repositioning approved drugs
Drug Discovery Today
April 2011
Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation
January 2011
Front Matter
January 2011
Chapter 6. CASE 2D NMR-based Expert Systems
January 2011
Conclusions
January 2011
Chapter 9. Approaches to Algorithmic Structure Elucidation
January 2011
Chapter 11. Challenging Structure Elucidator
January 2011
Chapter 2. Cognitive Peculiarities of the Structure Elucidation Problem
January 2011
Chapter 3. Methods of NMR Spectrum Prediction and Structure Verification
January 2011
Chapter 7. The Knowledge Base of the Structure Elucidator CASE System
January 2011
Chapter 14. An Evaluation of the Performance of the Structure Elucidator System
January 2011
Chapter 5. CASE Expert Systems Based on 1D NMR Spectra
January 2011
Chapter 4. Methods of Relative Stereochemistry Determination in CASE Systems
January 2011
Chapter 8. Primary Data Processing: Preparation, Input and Checking
January 2011
Chapter 13. Comparison of Systematic CASE Systems versus a Traditional Approach
January 2011
Online chemical modeling environment (OCHEM): web platform for data storage, model deve...
Journal of Cheminformatics
January 2011
Chapter 12. Structural Revisions of Natural Products with the Aid of the Structure Eluc...
January 2011
Chapter 10. The Challenge of Non-Standard Spectral Responses and the Role of Fuzzy Stru...
January 2011
Utilizing Long-Range<sup>1</sup>H-<sup>15</sup>N 2-D NMR Spectroscopy for Chemical Stru...
December 2010
ChemInform Abstract: Structural Revisions of Natural Products by Computer-Assisted Stru...
ChemInform
November 2010
When pharmaceutical companies publish large datasets: an abundance of riches or fool's ...
Drug Discovery Today
October 2010
Beautifying Data in the Real World
Nature Precedings
September 2010
A Predictive Ligand-Based Bayesian Model for Human Drug-Induced Liver Injury
Drug Metabolism and Disposition
September 2010
The first article describing the value of ChemSpider for students and educators
Journal of Chemical Education
August 2010
How Community Crowdsourcing and Social Networking is Helping to Build a Quality Online ...
August 2010
ChemInform Abstract: Computer-Assisted Methods for Molecular Structure Elucidation: Rea...
ChemInform
June 2010
Erratum to: Automatic vs. manual curation of a multi-source chemical dictionary: the im...
Journal of Cheminformatics
June 2010
Chemistry in your kitchen
Nature Chemistry
May 2010
Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text...
Journal of Cheminformatics
March 2010
Open Notebook Science Challenge: Solubilities of Organic Compounds in Organic Solvents
Nature Precedings
March 2010
Open Notebook Science Challenge: Solubilities of Organic Compounds in Organic Solvents
Nature Precedings
March 2010
Open Notebook Science Challenge: Solubilities of Organic Compounds in Organic Solvents
Nature Precedings
March 2010
Open Notebook Science Challenge: Solubilities of Organic Compounds in Organic Solvents
Nature Precedings
February 2010
Reaching Out to Collaborators: Crowdsourcing for Pharmaceutical Research
Pharmaceutical Research
January 2010
Empirical and DFT GIAO quantum-mechanical methods of <sup>13</sup> C chemical shifts pr...
Magnetic Resonance in Chemistry
January 2010
Crowdsourced Chemistry Why Online Chemistry Data Needs Your Help
January 2010
Examining public datasets of antimalarial “hits” and drugs
MedChemComm
January 2010
Precompetitive preclinical ADME/Tox data: set it free on the web to facilitate computat...
Lab on a Chip
January 2010
Laboratory Information Management Systems (LIMS)
January 2010
ChemSpider: Integrating Structure-Based Resources Distributed across the Internet
January 2010
How many chemical structures in the literature can be corrected using computer analysis...
Natural Product Reports
January 2010
Enhancing Learning with Online Resources, Social Networking, and Digital Libraries
January 2010
Citizen Scientists and Their Contributions to Internet Based Chemistry
December 2009
Short Title
August 2009
Learning to Interpret NMR spectra using an online game
Journal of Cheminformatics
June 2009
A systematic approach for the generation and verification of structural hypotheses
Magnetic Resonance in Chemistry
May 2009
Development of a fast and accurate method of 13C NMR chemical shift prediction
Chemometrics and Intelligent Laboratory Systems
May 2009
The application of empirical methods of<sup>13</sup>C NMR chemical shift prediction as ...
Magnetic Resonance in Chemistry
April 2009
Computer-assisted methods for molecular structure elucidation: realizing a spectroscopi...
Journal of Cheminformatics
March 2009
Natural Product Chemistry for Drug Discovery
January 2009
Automated Identification and Conversion of Chemical Names to Structure-Searchable Infor...
December 2008
Optimization of the Ugi Reaction Using Parallel Synthesis and Automated Liquid Handling
Journal of Visualized Experiments
November 2008
Multistep correlations via covariance processing of COSY/GCOSY spectra: opportunities a...
Magnetic Resonance in Chemistry
September 2008
Unsymmetrical indirect covariance processing of hyphenated and long-range heteronuclear...
Journal of Heterocyclic Chemistry
July 2008
Computer-assisted structure verification and elucidation tools in NMR-based structure e...
Progress in Nuclear Magnetic Resonance Spectroscopy
July 2008
A perspective of publicly accessible/open-access chemistry databases
Drug Discovery Today
June 2008
Internet-based tools for communication and collaboration in chemistry
Drug Discovery Today
June 2008
Performance Validation of Neural Network Based <sup>13</sup>C NMR Prediction Using a Pu...
Journal of Chemical Information and Modeling
February 2008
Applying Computer-Assisted Structure Elucidation Algorithms for the Purpose of Structur...
Journal of Natural Products
February 2008
Chemistry Crowdsourcing and Open Notebook Science
Nature Precedings
January 2008
Chemistry Crowdsourcing and Open Notebook Science
Nature Precedings
January 2008
Using indirect covariance spectra to identify artifact responses in unsymmetrical indir...
Magnetic Resonance in Chemistry
January 2008
Toward More Reliable <sup>13</sup>C and <sup>1</sup>H Chemical Shift Prediction: A Sys...
Journal of Chemical Information and Modeling
December 2007
<sup>13</sup>C−<sup>15</sup>N Correlation via Unsymmetrical Indirect Covariance NMR: Ap...
Journal of Natural Products
November 2007
Major Structural Components in Freshwater Dissolved Organic Matter
Environmental Science & Technology
November 2007
Using mathematical processing techniques to build molecular skeletons from NMR data
Journal of Heterocyclic Chemistry
September 2007
Application of unsymmetrical indirect covariance NMR methods to the computation of the ...
Magnetic Resonance in Chemistry
August 2007
Introducing ambiguity of data interpretation can provide better answers for interpretin...
ChemInform
August 2007
Indirect covariance mathematical processing to create an equivalent GHSQC-TOCSY experiment
Journal of Natural Products
August 2007
Long-Range1H—15N Heteronuclear Shift Correlation
ChemInform
July 2007
Fuzzy Structure Generation: A New Efficient Tool for Computer-Aided Structure Elucidat...
Journal of Chemical Information and Modeling
March 2007
Identifying 15N-13C connectivity networks using covariance processing techniques of NMR...
Magnetic Resonance in Chemistry
January 2007
Automated structure verification based on a combination of 1D1H NMR and 2D1H13C HSQC s...
Magnetic Resonance in Chemistry
January 2007
Mathematical generation of HSQC-NOESY data equivalent data using covariance processing ...
Magnetic Resonance in Chemistry
January 2007
The ACS style guide: effective communication of scientific information
Choice Reviews Online
December 2006
Are Deterministic Expert Systems for Computer-Assisted Structure Elucidation Obsolete?
ChemInform
October 2006
Chemical Structures
June 2006
Computer-Assisted Structure Elucidation software CAN elucidate EXTREMELY complex molecu...
Journal of Chemical Information and Modeling
May 2006
The Application of <sup>1</sup>H High-Resolution Magic-Angle Spinning NMR for the Study...
Langmuir
April 2006
Assessing the organic composition of urban surface films using nuclear magnetic resonan...
Chemosphere
March 2006
Automated structure verification based on1H NMR prediction
Magnetic Resonance in Chemistry
January 2006
Unsymmetrical covariance processing of COSY or TOCSY and HSQC NMR data to obtain the eq...
Journal of Heterocyclic Chemistry
January 2006
Long-range carbon-carbon connectivity via unsymmetrical indirect covariance processing ...
Magnetic Resonance in Chemistry
January 2006
Practical Interpretation of P-31 NMR Spectra and Computer Assisted Structure Verificati...
Angewandte Chemie International Edition
November 2005
Computer-aided determination of relative stereochemistry and 3D models of complex organ...
Tetrahedron
October 2005
Long-Range 1H–15N Heteronuclear Shift Correlation
January 2005
Analysis and elimination of artifacts in indirect covariance NMR spectra via unsymmetri...
Magnetic Resonance in Chemistry
January 2005
Structure Elucidation from 2D NMR Spectra Using the StrucEluc Expert System: Detection ...
ChemInform
November 2004
Book Review
Phosphorus Sulfur and Silicon and the Related Elements
November 2004
An addendum showing how an error crept into an article about NMR prediction
Journal of Magnetic Resonance
November 2004
Structure Elucidation from 2D NMR Spectra Using theStrucElucExpert System: Detection a...
Journal of Chemical Information and Computer Sciences
September 2004
Structure Elucidator: A Versatile Expert System for Molecular Structure Elucidation fro...
ChemInform
July 2004
Automated structure elucidation of two unexpected products in a reaction of anα,β-unsat...
Magnetic Resonance in Chemistry
June 2004
<i>Structure Elucidator: </i>A Versatile Expert System for Molecular Structure Elucida...
Journal of Chemical Information and Computer Sciences
March 2004
Identifying residues in natural organic matter through spectral prediction and pattern ...
Magnetic Resonance in Chemistry
December 2003
Automated structure elucidation - the benefits of a symbiotic relationship between the ...
Journal of Heterocyclic Chemistry
November 2003
Computer-assisted structure elucidation of natural products with limited 2D NMR data: a...
Magnetic Resonance in Chemistry
January 2003
Quindolinocryptotackieine: the elucidation of a novel indoloquinoline alkaloid structur...
Magnetic Resonance in Chemistry
January 2003
Identification of degradants of a complex alkaloid using NMR cryoprobe technology and A...
Journal of Heterocyclic Chemistry
November 2002
Application of a New Expert System for the Structure Elucidation of Natural Products fr...
Journal of Natural Products
April 2002
A new approach to automated first-order multiplet analysis
Magnetic Resonance in Chemistry
January 2002
Applications of Computer Software for the Interpretation and Management of Mass Spectro...
Current Topics in Medicinal Chemistry
January 2002
An expert system for automated structure elucidation utilizing 1 H- 1 H, 13 C- 1 H and ...
Fresenius Journal of Analytical Chemistry
April 2001
Variable-temperature high-pressure investigation of the cobalt-59 NMR spectroscopy of a...
Magnetic Resonance in Chemistry
January 2001
Improved Baseline Recognition and Modeling of FT NMR Spectra
Journal of Magnetic Resonance
September 2000
The Need for Systematic Naming Software Tools for Exchange of Chemical Information
Molecules
September 1999
Laboratory Information Management Systems (LIMS)
January 1999
How Kodak built the first web-based information management system
TrAC Trends in Analytical Chemistry
August 1997
Microstructure analysis at the percolation threshold in reverse microemulsions
Colloids and Surfaces A Physicochemical and Engineering Aspects
August 1997
Reverse micelle to sponge phase transition
The Journal of Chemical Physics
May 1997
Self-diffusion near the percolation threshold in reverse microemulsions
December 1996
Facile Rearrangements of Alkynylamino Heterocycles with Noble Metal Cations
The Journal of Organic Chemistry
January 1996
Substituent-induced chemical shifts of aromatic carbon centres in a series of non-acety...
Magnetic Resonance in Chemistry
December 1995
1H NMR Exchange Reactions in Tellurium(IV) Derivatives with Cleavage of Te-N Bonds
Organometallics
November 1995
A Mechanism for Heteroatom Scrambling in the Synthesis of Unsymmetrical Chalcogenopyryl...
The Journal of Organic Chemistry
October 1995
Single-Crystal EPR Study of Triplet Excitons in Tetraethylammonium 2,3,5,6-Tetracyanobe...
Journal of the American Chemical Society
March 1995
NMR Analysis of Interfacial Structure Transitions Accompanying Electron-Transfer Thresh...
Langmuir
December 1994
Analysis of the13C and1H spectra of mixtures of benzylidene derivatives
Magnetic Resonance in Chemistry
August 1994
The use of NMR to study sodium dodecyl sulfate-gelatin interactions
Langmuir
January 1994
Global and internal molecular dynamics of poly(acrylamide-<i>co</i>-allyl 2-acetamido-2...
Canadian Journal of Chemistry
December 1993
Cosurfactant-induced electron transfer in highly resistive microemulsions
Langmuir
November 1993
Thermolysis of 2-benzylidenebenzocyclobutenols
The Journal of Organic Chemistry
November 1992
Using 2D NMR spectroscopy to examine exchange between selenium and selenium-sulfur diha...
Inorganic Chemistry
October 1992
An x-ray crystallographic and single-crystal EPR investigation of the cationic, iron-ce...
Journal of the American Chemical Society
December 1991
Carbon-carbon double-bond formation in the intermolecular acetonitrile reductive coupli...
Inorganic Chemistry
December 1991
1H and13C chemical shift assignments ofpara-substituted aryl 2-acetamido-2-deoxy-β-D-gl...
Magnetic Resonance in Chemistry
August 1991
EPR spectra in γ-irradiated PPN+HFeW(CO)9− crystals
Magnetic Resonance in Chemistry
May 1991
Using NMR spectroscopy to study molecular motions of alkyl chains
Magnetic Resonance in Chemistry
March 1991
EPR studies of chromium tungsten carbonyl sulfur dimer, S[M(CO)5]2-, radicals (M = chro...
Organometallics
January 1991
Electron paramagnetic resonance studies of radical pairs [M(CO) ? 5 ]2(M = Cr, Mo, W) t...
Journal of the Chemical Society Faraday Transactions
January 1991
Electron paramagnetic resonance study of isolated free radical pairs in M<sup>+</sup>18...
Journal of the Chemical Society Faraday Transactions
January 1991
Combined x-ray crystallographic, single-crystal EPR, and theoretical study of metal-cen...
Journal of the American Chemical Society
January 1991
EPR spectra of dichloro(pentamethylcyclopentadienyl)bis(trimethylphosphine)molybdenum i...
Inorganic Chemistry
January 1991
Aerial energy surveying using infrared techniques
October 1990
Single‐crystal electron paramagnetic resonance study of triplet excitons in [Fe(mesityl...
The Journal of Chemical Physics
August 1990
EPR studies of M(CO)5- radicals (M = chromium, molybdenum, tungsten) trapped in single ...
Organometallics
August 1990
NMR relaxation studies of internal motions: a comparison between micelles and related s...
The Journal of Physical Chemistry
April 1990
ESR spectrum of the diiron octacarbonyl (Fe2(CO)8-) radical trapped in single crystals ...
Organometallics
March 1990
The evaluation of two correlation times for methyl groups from carbon-13 spin-lattice r...
Journal of Magnetic Resonance (1969)
February 1990
Electron Paramagnetic Resonance examination of the efficiency of back-bonding in organo...
Journal of the Chemical Society Dalton Transactions
January 1990
Isolated free-radical pairs in Rb+ 18-crown-6 TCNQ? single crystals (TCNQ = tetracyanoq...
Journal of the Chemical Society Chemical Communications
January 1990
Single-crystal electron-spin resonance study of the 4-phenyl-1,2,3,5-dithiadiazolyl rad...
Magnetic Resonance in Chemistry
December 1989
Ageing in niobium-rich niobium-hafnium-carbon alloys
Journal of the Less Common Metals
July 1970
Low‐Energy Electron‐Impact Study of the 12–14‐eV Transitions in Nitrogen
The Journal of Chemical Physics
October 1969
Some enzymic syntheses of 15N-L-aspartic acid and 15N-L-glutamic acid
Canadian Journal of Chemistry
February 1969
Alkylidenecyclobutanes. Part III. The addition of hydrogen bromide to diphenylmethylene...
Journal of the Chemical Society C Organic
January 1969
The reaction between ethyl diazoacetate and anthracene and phenanthrene
Journal of the Chemical Society C Organic
January 1969
Spectroscopic studies. Part IX. Infrared spectra and structure of some cyclobutanecarbo...
Journal of the Chemical Society B Physical Organic
January 1968
Low‐Energy, Large‐Angle Electron‐Impact Spectra: Helium, Nitrogen, Ethylene, and Benzene
The Journal of Chemical Physics
November 1967
Alkylidenecyclobutanes. Part II. The oxidation of benzylidenecyclobutane and of bis-(p-...
Journal of the Chemical Society C Organic
January 1966
769. Molecular polarisability. The molar Kerr constants of n-alkyl bromides
Journal of the Chemical Society (Resumed)
January 1965
768. The polarisations and apparent dipole moments of fourteen n-alkyl bromides between...
Journal of the Chemical Society (Resumed)
January 1965
Steric effects in the system
Tetrahedron
January 1965
113. Molecular polarisability: chlorobenzene as a solvent for the determination of mola...
Journal of the Chemical Society (Resumed)
January 1964
325. Molecular polarisability. Chloroform as a solvent for the determination of molar K...
Journal of the Chemical Society (Resumed)
January 1961
24. Molecular polarisability. The anisotropy of the H—O bond in normal alcohols
Journal of the Chemical Society (Resumed)
January 1960
21. The dielectric polarisations and apparent dipole moments of alcohols as solutes
Journal of the Chemical Society (Resumed)
January 1960
22. Dielectric relaxation times for normal alcohols at infinite dilution in carbon tetr...
Journal of the Chemical Society (Resumed)
January 1960
363. Molecular polarisability. The molar Kerr constants of phenol and its p-methyl, chl...
Journal of the Chemical Society (Resumed)
January 1960
25. Molecular polarisability. The molar Kerr constants at infinite dilution in benzene ...
Journal of the Chemical Society (Resumed)
January 1960
816. The oxidation of diphenylmethylenecyclobutane
Journal of the Chemical Society (Resumed)
January 1959
The Near Infra-Red Absorption of Normal Alcohols and their Bromides
Australian Journal of Chemistry
January 1959
How 15N NMR can be used in the structure elucidation of complex alkaloid natural products
Chapter 12. Ligand-Based Modeling of Toxicity
Chapter 8. Covariance NMR
Cosurfactant facilitated transport in reverse microemulsions
