All Stories

  1. ELIXIR and Toxicology: a community in development
  2. Polanyi adsorption potential theory for estimating PFAS treatment with granular activated carbon
  3. Transparency in Modeling through Careful Application of OECD’s QSAR/QSPR Principles via a Curated Water Solubility Data Set
  4. A proposed approach to defining per‐ and polyfluoroalkyl substances (PFAS) based on molecular structure and formula
  5. Development of a CSRML version of the Analog identification Methodology (AIM) fragments and their evaluation within the Generalised Read-Across (GenRA) approach
  6. The use of new approach methodologies for the environmental risk assessment of food and feed chemicals
  7. Exploring chemical space in non-targeted analysis: a proposed ChemSpace tool
  8. Towards reproducible structure-based chemical categories for PFAS to inform and evaluate toxicity and toxicokinetic testing
  9. 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...
  10. The chemical landscape of high-throughput new approach methodologies for exposure
  11. The NORMAN Suspect List Exchange (NORMAN-SLE): facilitating European and worldwide collaboration on suspect screening in high resolution mass spectrometry
  12. Wikipedia on the CompTox Chemicals Dashboard: Connecting Resources to Enrich Public Chemical Data
  13. 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
  14. A harmonized chemical monitoring database for support of exposure assessments
  15. Uncertainty estimation strategies for quantitative non-targeted analysis
  16. Development of a Flame Retardant and an Organohalogen Flame Retardant Chemical Inventory
  17. Integrative Exposomic, Transcriptomic, Epigenomic Analyses of Human Placental Samples Links Understudied Chemicals to Preeclampsia
  18. CAS Common Chemistry in 2021: Expanding Access to Trusted Chemical Information for the Scientific Community
  19. Systematic Evidence Map for Over One Hundred and Fifty Per- and Polyfluoroalkyl Substances (PFAS)
  20. Curation of a list of chemicals in biosolids from EPA National Sewage Sludge Surveys & Biennial Review Reports
  21. Assembly and Curation of Lists of Per- and Polyfluoroalkyl Substances (PFAS) to Support Environmental Science Research
  22. Identification of Branched and Linear Forms of PFOA and Potential Precursors: A User-Friendly SMILES Structure-based Approach
  23. Predicting molecular initiating events using chemical target annotations and gene expression
  24. Assessing the External Exposome Using Wearable Passive Samplers and High-Resolution Mass Spectrometry among South African Children Participating in the VHEMBE Study
  25. In Silico Methods for Environmental Risk Assessment: Principles, Tiered Approaches, Applications, and Future Perspectives
  26. An Introduction to the Benchmarking and Publications for Non-Targeted Analysis Working Group
  27. A Framework for Utilizing High‐Resolution Mass Spectrometry and Nontargeted Analysis in Rapid Response and Emergency Situations
  28. ELIXIR and Toxicology: a community in development
  29. ACD/Structure Elucidator: 20 Years in the History of Development
  30. Predicting compound amenability with liquid chromatography-mass spectrometry to improve non-targeted analysis
  31. Progress towards an OECD reporting framework for transcriptomics and metabolomics in regulatory toxicology
  32. Sourcing data on chemical properties and hazard data from the US-EPA CompTox Chemicals Dashboard: A practical guide for human risk assessment
  33. Assessing the external exposome of South African children using wearable passive samplers and high-resolution mass spectrometry
  34. 50 chemical exposures of concern discovered using wearable passive samplers and gas chromatography high-resolution mass spectrometry in South African children
  35. FluoroMatch: A Comprehensive Software for Non-Targeted PFAS Analysis
  36. Personal External Exposomes from Around the World
  37. Development and Application of Liquid Chromatographic Retention Time Indices in HRMS-Based Suspect and Nontarget Screening
  38. Chemical Characterization of Recycled Consumer Products Using Suspect Screening Analysis
  39. The 2021 update of the EPA’s adverse outcome pathway database
  40. FluoroMatch 2.0—making automated and comprehensive non-targeted PFAS annotation a reality
  41. Bioactivity Profiling of Per- and Polyfluoroalkyl Substances (PFAS) Identifies Potential Toxicity Pathways Related to Molecular Structure
  42. Using the US EPA CompTox Chemicals Dashboard to interpret targeted and non-targeted GC–MS analyses from human breath and other biological media
  43. Enabling High-Throughput Searches for Multiple Chemical Data Using the U.S.-EPA CompTox Chemicals Dashboard
  44. The Tox21 10K Compound Library: Collaborative Chemistry Advancing Toxicology
  45. Revisiting Five Years of CASMI Contests with EPA Identification Tools
  46. Repurposing Quaternary Ammonium Compounds as Potential Treatments for COVID-19
  47. Repurposing Quaternary Ammonium Compounds as Potential Treatments for COVID-19
  48. CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity
  49. In silico MS/MS spectra for identifying unknowns: a critical examination using CFM-ID algorithms and ENTACT mixture samples
  50. Applications of the US EPA CompTox Chemicals Dashboard to support mass spectrometry and breath research
  51. EPA’s DSSTox database: History of development of a curated chemistry resource supporting computational toxicology research
  52. Open-source QSAR models for pKa prediction using multiple machine learning approaches
  53. Centralized resource for chemicals from the human volatilome in an interactive open-sourced database
  54. Linking in silico MS/MS spectra with chemistry data to improve identification of unknowns
  55. Supporting non-target identification by adding hydrogen deuterium exchange MS/MS capabilities to MetFrag
  56. The next generation blueprint of computational toxicology at the U.S. Environmental Protection Agency
  57. Using prepared mixtures of ToxCast chemicals to evaluate non-targeted analysis (NTA) method performance
  58. Construction of a per- and polyfluoroalkyl substances (PFAS) screening library
  59. Connecting environmental exposure and neurodegeneration using cheminformatics and high resolution mass spectrometry: potential and challenges
  60. Generalized Read-Across (GenRA): A workflow implemented into the EPA CompTox Chemicals Dashboard
  61. EPA’s non-targeted analysis collaborative trial (ENTACT): genesis, design, and initial findings
  62. An ecotoxicological view on neurotoxicity assessment
  63. Evidence for Cross Species Extrapolation of Mammalian-Based High-Throughput Screening Assay Results
  64. A Qualitative Modeling Approach for Whole Genome Prediction Using High-Throughput Toxicogenomics Data and Pathway-Based Validation
  65. Free access platforms for integrating environmental chemical exposure and hazard information
  66. 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 Includ...
  67. Rapid experimental measurements of physicochemical properties to inform models and testing
  68. “MS-Ready” structures for non-targeted high-resolution mass spectrometry screening studies
  69. The Chemical and Products Database, a resource for exposure-relevant data on chemicals in consumer products
  70. Advances on a Decision Analytic Approach to Exposure‐Based Chemical Prioritization
  71. NMReDATA, a standard to report the NMR assignment and parameters of organic compounds
  72. Evaluating opportunities for advancing the use of alternative methods in risk assessment through the development of fit-for-purpose in vitro assays
  73. OPERA models for predicting physicochemical properties and environmental fate endpoints
  74. Suspect screening and non-targeted analysis of drinking water using point-of-use filters
  75. A review using PubMed of drug repurposing
  76. Suspect Screening Analysis of Chemicals in Consumer Products
  77. High-throughput in-silico prediction of ionization equilibria for pharmacokinetic modeling
  78. Computational Tools for ADMET Profiling
  79. Toward the Rational Design of Sustainable Hair Dyes Using Cheminformatics Approaches: Step 1. Database Development and Analysis
  80. A Comparison of Three Liquid Chromatography (LC) Retention Time Prediction Models
  81. Integrating tools for non-targeted analysis research and chemical safety evaluations at the US EPA
  82. The PubMed Abstract Sifter - An Integrated Microsoft Excel-PubMed Desktop Application
  83. The CompTox Chemistry Dashboard: a community data resource for environmental chemistry
  84. Predicting in vivo effect levels for repeat-dose systemic toxicity using chemical, biological, kinetic and study covariates
  85. Predictive Structure-Based Toxicology Approaches To Assess the Androgenic Potential of Chemicals
  86. Exposome-Scale Investigations Guided by Global Metabolomics, Pathway Analysis, and Cognitive Computing
  87. Online networking, data sharing and research activity distribution tools for scientists
  88. Predicting organ toxicity using in vitro bioactivity data and chemical structure
  89. Exposing the Exposome with Global Metabolomics and Cognitive Computing
  90. The Future of Chemical Information Is Now
  91. Open data sharing can contribute to the identification of chemicals in the environment
  92. Lab information Management Systems for Analytical Laboratories
  93. Weaver's historic accessible collection of synthetic dyes: a cheminformatics analysis
  94. Machine Learning Approaches to Predict PhysChem Properties of Environmental Chemicals
  95. Using the EPA CompTox Chemistry Dashboard to Assist in Identifying Chemicals in the Environment
  96. Open Data, Open Database and Open Source Code for 3D Printable Chemical Crystal Structures
  97. Does automated curation and data standardization contribute to improved QSAR Models?
  98. Prediction of Estrogenic Bioactivity of Environmental Chemical Metabolites
  99. Green chemistry mobile apps
  100. What is the relationship between academia and industry in terms of how professors should operate?
  101. ToxCast Chemical Landscape: Paving the Road to 21st Century Toxicology
  102. Some introductory guidance regarding big data and its introduction into chemical education
  103. Using mass spectrometry and reference databases to identify chemicals in house dust
  104. CERAPP: Collaborative Estrogen Receptor Activity Prediction Project
  105. Can Open Drug Discovery efforts contribute to a cure for the Zika Virus?
  106. ChemInform Abstract: Turning Spiroketals Inside Out: A Rearrangement Triggered by an Enol Ether Epoxidation.
  107. How Kudos can help you increase readership and broaden the context of your work
  108. Extracting and Modeling a Large Melting Point Dataset (300k) from a Patent Collection
  109. In Silico Study of In Vitro GPCR Assays by QSAR Modeling
  110. High Throughput Screening Methods
  111. Small molecule bioactivity databases
  112. Chapter 3. Nuclear Magnetic Resonance Experiments Applicable to the Elucidation and Characterization of Nitrogenous Natural Products: 1H–15N Heteronuclear Shift Correlation Methods
  113. Chapter 14. Increasing the Adoption of Advanced Techniques for the Structure Elucidation of Natural Products
  114. Ambiguity of non-systematic chemical identifiers within and between small-molecule databases
  115. Spiroketals and teddy bears - you can turn both of them inside out
  116. Turning Spiroketals Inside Out: A Rearrangement Triggered by an Enol Ether Epoxidation
  117. Docking-based classification models for exploratory toxicology studies on high-quality estrogenic experimental data
  118. Integrated Model of Chemical Perturbations of a Biological Pathway Using 18In VitroHigh-Throughput Screening Assays for the Estrogen Receptor
  119. From chemistry to biology database curation
  120. The Chemical Validation and Standardization Platform (CVSP): large-scale automated validation of chemical structure datasets
  121. Turning Spiroketals Inside Out: A Rearrangement Triggered by an Enol Ether Epoxidation
  122. Predicting Hepatotoxicity Using ToxCastin VitroBioactivity and Chemical Structure
  123. Adding Chemistry Functionality to a Generic Open Source Electronic Lab Notebook (Labtrove)
  124. Publishing chemistry data in a way that allows computers to actually use it
  125. New Tools and Challenges for Chemical Education: Mobile Learning, Augmented Reality, and Distributed Cognition in the Dawn of the Social and Semantic Web
  126. Computer–Based Structure Elucidation from Spectral Data
  127. Strategies of Structure Elucidation
  128. Fundamentals of Structure Elucidator System
  129. Structure Elucidation Using Strict Structure Generation
  130. Problems Solved Using Fuzzy Structure Generation
  131. Simple Examples of Structure Elucidation
  132. Dereplication of natural products using minimal NMR data inputs
  133. Chapter 8. 1H-NMR Spectroscopy: The Method of Choice for the Dereplication of Natural Product Extracts
  134. Applications of 1H–15N Long-Range Heteronuclear Shift Correlation and 15N NMR in Alkaloid Chemistry
  135. Chapter 1. New Directions in Natural Products NMR: What Can We Learn by Examining How the Discipline Has Evolved?
  136. Chapter 11. Future Approaches for Data Processing
  137. Chapter 9. Application of Computer-assisted Structure Elucidation (CASE) Methods and NMR Prediction to Natural Products
  138. Rules for licensing data and computational models
  139. Associated challenges with the divergent expansions of public and commercial sources of molecules
  140. Single Molecule Microscopy and Properties of Olympicene: Olympic Rings at the molecular level
  141. The replacement architecture for RSC's ChemSpider - the RSC Data Repository
  142. Truth in structue – Quicker ways to natural product structures that don't require correction
  143. Can drug discovery become more effective using open data and prediction tools?
  144. Predicting the efficiency of chemical compounds against the Tuberculosis bacterium
  145. Using Open Science Approaches to Find a Cure for Tuberculosis
  146. Solution for expression when biological objects are the same
  147. The Semantic Web – ISWC 2014
  148. Applying linked data approaches to pharmacology: Architectural decisions and implementation
  149. The Scientific Requirements for Integrating chemistry and biology data on the Open PHACTS platform
  150. Computational Chemogenomics
  151. Facilitating scientific discovery through crowdsourcing and distributed participation
  152. Scientific competency questions as the basis for semantically enriched open pharmacological space
  153. Using molecular features to generate predictive models for Nuclear Receptors
  154. Providing the ChEMBL database in a semantic web form as linked open data
  155. Dispensing processes profoundly influence estimates of biological activity of compounds
  156. Quantitative Structure–Activity Relationship Models for Ready Biodegradability of Chemicals
  157. Sharing precompetitive data and models may accelerate drug discovery
  158. How Computer-Assisted Structure Elucidation was used to correct a structure in the literature
  159. Using Mobile Technologies for Cheminformatics Applications
  160. Challenges associated with obtaining chemical structures of repurposing candidates from an online DB
  161. Incorporating Commercial and Private Data into a Semantic Web Platform for Drug Discovery
  162. Teaching NMR Spectroscopy Using ChemSpider and other RSC resources
  163. Review of “Contemporary computer-assisted approaches to molecular structure elucidation (new developments in NMR)” by Mikhail E Elyashberg, Antony Williams and Kirill Blinov
  164. How Mobile Devices and Apps for Green Chemistry can bring value to scientists
  165. InChI: connecting and navigating chemistry
  166. An outline of what Open PHACTS is
  167. Applying Atomic Force Microscopy and Computer Assisted Structure Elucidation in Tandem
  168. A Combined Atomic Force Microscopy and Computational Approach for the Structural Elucidation of Breitfussin A and B: Highly Modified Halogenated Dipeptides from Thuiaria breitfussi
  169. Assessing bioaccumulation of polybrominated diphenyl ethers for aquatic species by QSAR modeling
  170. Simple Rules are needed for Licensing Data and Models for Open Drug Discovery
  171. A review of chemical name generation software approaches for organic compounds
  172. Delivering an app on a mobile platform to enable collaboration in open drug discovery
  173. Analysing bioassay data from the public domain for human P-glycoprotein inhibitors and substrates
  174. Using mobile apps for the application of cheminformatics - making it intuitive
  175. What it will take to ensure that we build high quality public databases of chemical compounds
  176. Comparison of Different Approaches to Define the Applicability Domain of QSAR Models
  177. drug discovery bottlenecks
  178. drug discovery bottlenecks
  179. Blind trials of computer-assisted structure elucidation software
  180. Utilizing open source software to facilitate communication of chemistry at RSC
  181. Hosting a Compound Centric Community Resource for Chemistry Data
  182. Databases for computational toxicology
  183. Elucidating "Undecipherable" Chemical Structures Using CASE
  184. CASE 2D NMR-based Expert Systems
  185. Conclusions
  186. Approaches to Algorithmic Structure Elucidation
  187. Challenging Structure Elucidator
  188. Cognitive Peculiarities of the Structure Elucidation Problem
  189. Methods of NMR Spectrum Prediction and Structure Verification
  190. The Knowledge Base of the Structure Elucidator CASE System
  191. An Evaluation of the Performance of the Structure Elucidator System
  192. CASE Expert Systems Based on 1D NMR Spectra
  193. Methods of Relative Stereochemistry Determination in CASE Systems
  194. Primary Data Processing: Preparation, Input and Checking
  195. Comparison of Systematic CASE Systems versus a Traditional Approach
  196. Structural Revisions of Natural Products with the Aid of the Structure Elucidator System
  197. The Challenge of Non-Standard Spectral Responses and the Role of Fuzzy Structure Generation
  198. Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation
  199. Identification of “Known Unknowns” Utilizing Accurate Mass Data and ChemSpider
  200. Mobile apps for chemistry
  201. Quality of public chemistry databases
  202. ONS Open Melting Point Collection
  203. ONS Open Melting Point Collection
  204. The OCHEM web-based platform for data modeling/QSAR prediction
  205. new uses for old drugs
  206. collaborative technologies for research
  207. Collaborations in chemistry
  208. Chemspider: A Platform for Crowdsourced Collaboration to Curate Data Derived From Public Compound Databases
  209. Standards for Collaborative Computational Technologies
  210. Challenges for collaborative computational technologies
  211. Frontmatter
  212. Index
  213. Smart Phones, a Powerful Tool in the Chemistry Classroom
  214. repositioning approved drugs
  215. Front Matter
  216. Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information
  217. Utilizing Long-Range1H-15N 2-D NMR Spectroscopy for Chemical Structure Elucidation and Confirmation
  218. ChemInform Abstract: Structural Revisions of Natural Products by Computer‐Assisted Structure Elucidation (CASE) Systems
  219. When pharmaceutical companies publish large datasets: an abundance of riches or fool's gold?
  220. Beautifying Data in the Real World
  221. A Predictive Ligand-Based Bayesian Model for Human Drug-Induced Liver Injury
  222. The first article describing the value of ChemSpider for students and educators
  223. How Community Crowdsourcing and Social Networking is Helping to Build a Quality Online Resource for Chemists
  224. ChemInform Abstract: Computer‐Assisted Methods for Molecular Structure Elucidation: Realizing a Spectroscopist′s Dream
  225. Erratum to: Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining
  226. Chemistry in your kitchen
  227. Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining
  228. Open Notebook Science Challenge: Solubilities of Organic Compounds in Organic Solvents
  229. Open Notebook Science Challenge: Solubilities of Organic Compounds in Organic Solvents
  230. Open Notebook Science Challenge: Solubilities of Organic Compounds in Organic Solvents
  231. Open Notebook Science Challenge: Solubilities of Organic Compounds in Organic Solvents
  232. Reaching Out to Collaborators: Crowdsourcing for Pharmaceutical Research
  233. Empirical and DFT GIAO quantum‐mechanical methods of 13C chemical shifts prediction: competitors or collaborators?
  234. Crowdsourced Chemistry Why Online Chemistry Data Needs Your Help
  235. Examining public datasets of antimalarial “hits” and drugs
  236. Precompetitive preclinical ADME/Tox data: set it free on the web to facilitate computational model building and assist drug development
  237. Laboratory Information Management Systems (LIMS)
  238. ChemSpider: Integrating Structure-Based Resources Distributed across the Internet
  239. How many chemical structures in the literature can be corrected using computer analysis of NMR data
  240. Enhancing Learning with Online Resources, Social Networking, and Digital Libraries
  241. Citizen Scientists and Their Contributions to Internet Based Chemistry
  242. Natural Product Chemistry for Drug Discovery
  243. Short Title
  244. Learning to Interpret NMR spectra using an online game
  245. Development of a fast and accurate method of 13C NMR chemical shift prediction
  246. Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist's dream
  247. The application of empirical methods of 13C NMR chemical shift prediction as a filter for determining possible relative stereochemistry
  248. A systematic approach for the generation and verification of structural hypotheses
  249. Automated Identification and Conversion of Chemical Names to Structure-Searchable Information
  250. Optimization of the Ugi Reaction Using Parallel Synthesis and Automated Liquid Handling
  251. ChemInform Abstract: Computer‐Assisted Structure Verification and Elucidation Tools in NMR‐based Structure Elucidation
  252. Multistep correlations via covariance processing of COSY/GCOSY spectra: opportunities and artifacts
  253. Optimization of the Ugi reaction using parallel synthesis and automated liquid handling
  254. Unsymmetrical indirect covariance processing of hyphenated and long‐range heteronuclear 2D NMR spectra ‐ Enhanced visualization of 2JCH and 4JCH correlation responses
  255. Computer-assisted structure verification and elucidation tools in NMR-based structure elucidation
  256. A perspective of publicly accessible/open-access chemistry databases
  257. Internet-based tools for communication and collaboration in chemistry
  258. Performance Validation of Neural Network Based 13C NMR Prediction Using a Publicly Available Data Source
  259. Applying Computer-Assisted Structure Elucidation Algorithms for the Purpose of Structure Validation: Revisiting the NMR Assignments of Hexacyclinol
  260. Chemistry Crowdsourcing and Open Notebook Science
  261. Chemistry Crowdsourcing and Open Notebook Science
  262. Using indirect covariance spectra to identify artifact responses in unsymmetrical indirect covariance calculated spectra
  263. Toward More Reliable 13C and 1H Chemical Shift Prediction:  A Systematic Comparison of Neural-Network and Least-Squares Regression Based Approaches
  264. 13C−15N Correlation via Unsymmetrical Indirect Covariance NMR: Application to Vinblastine
  265. Major Structural Components in Freshwater Dissolved Organic Matter
  266. How 15N NMR can be used in the structure elucidation of complex alkaloid natural products
  267. Using mathematical processing techniques to build molecular skeletons from NMR data
  268. Application of unsymmetrical indirect covariance NMR methods to the computation of the 13C↔15N HSQC‐IMPEACH and 13C↔15N HMBC‐IMPEACH correlation spectra
  269. Automated structure verification based on a combination of 1D 1H NMR and 2D 1H13C HSQC spectra
  270. Indirect covariance mathematical processing to create an equivalent GHSQC-TOCSY experiment
  271. Introducing ambiguity of data interpretation can provide better answers for interpreting NMR data
  272. Long‐Range 1H—15N Heteronuclear Shift Correlation
  273. Identifying 15N-13C connectivity networks using covariance processing techniques of NMR data
  274. Mathematical generation of HSQC-NOESY data equivalent data using covariance processing approaches
  275. Fuzzy Structure Generation:  A New Efficient Tool for Computer-Aided Structure Elucidation (CASE)
  276. The ACS style guide: effective communication of scientific information
  277. Are Deterministic Expert Systems for Computer‐Assisted Structure Elucidation Obsolete?
  278. Chemical Structures
  279. Computer-Assisted Structure Elucidation software CAN elucidate EXTREMELY complex molecules!
  280. The Application of 1H High-Resolution Magic-Angle Spinning NMR for the Study of Clay−Organic Associations in Natural and Synthetic Complexes
  281. Assessing the organic composition of urban surface films using nuclear magnetic resonance spectroscopy
  282. Automated structure verification based on 1H NMR prediction
  283. Unsymmetrical covariance processing of COSY or TOCSY and HSQC NMR data to obtain the equivalent of HSQC‐COSY or HSQC‐TOCSY spectra
  284. Long-range carbon-carbon connectivity via unsymmetrical indirect covariance processing of HSQC and HMBC NMR data
  285. Practical Interpretation of P‐31 NMR Spectra and Computer Assisted Structure Verification. Von Louis D. Quin und Antony J. Williams.
  286. Computer-aided determination of relative stereochemistry and 3D models of complex organic molecules from 2D NMR spectra
  287. Long-Range 1H–15N Heteronuclear Shift Correlation
  288. Analysis and elimination of artifacts in indirect covariance NMR spectra via unsymmetrical processing
  289. Structure Elucidation from 2D NMR Spectra Using the StrucEluc Expert System: Detection and Removal of Contradictions in the Data.
  290. Book Review
  291. An addendum showing how an error crept into an article about NMR prediction
  292. Structure Elucidation from 2D NMR Spectra Using theStrucElucExpert System:  Detection and Removal of Contradictions in the Data
  293. Structure Elucidator: A Versatile Expert System for Molecular Structure Elucidation from 1D and 2D NMR Data and Molecular Fragments
  294. Automated structure elucidation of two unexpected products in a reaction of an α,β‐unsaturated pyruvate
  295. Structure Elucidator:  A Versatile Expert System for Molecular Structure Elucidation from 1D and 2D NMR Data and Molecular Fragments
  296. Identifying residues in natural organic matter through spectral prediction and pattern matching of 2D NMR datasets
  297. Automated structure elucidation — the benefits of a symbiotic relationship between the spectroscopist and the expert system
  298. Quindolinocryptotackieine: the elucidation of a novel indoloquinoline alkaloid structure through the use of computer‐assisted structure elucidation and 2D NMR
  299. Computer‐assisted structure elucidation of natural products with limited 2D NMR data: application of the StrucEluc system
  300. Identification of degradants of a complex alkaloid using NMR cryoprobe technology and ACD/structure elucidator
  301. Application of a New Expert System for the Structure Elucidation of Natural Products from Their 1D and 2D NMR Data
  302. A new approach to automated first‐order multiplet analysis
  303. Applications of Computer Software for the Interpretation and Management of Mass Spectrometry Data in Pharmaceutical Science
  304. An expert system for automated structure elucidation utilizing 1 H- 1 H, 13 C- 1 H and 15 N- 1 H 2D NMR correlations
  305. Variable-temperature high-pressure investigation of the cobalt-59 NMR spectroscopy of aqueous K3[Co(CN)6]
  306. Improved Baseline Recognition and Modeling of FT NMR Spectra
  307. The Need for Systematic Naming Software Tools for Exchange of Chemical Information
  308. Laboratory Information Management Systems (LIMS)
  309. How Kodak built the first web-based information management system
  310. Microstructure analysis at the percolation threshold in reverse microemulsions
  311. Reverse micelle to sponge phase transition
  312. Self-diffusion near the percolation threshold in reverse microemulsions
  313. Facile Rearrangements of Alkynylamino Heterocycles with Noble Metal Cations
  314. Substituent‐induced chemical shifts of aromatic carbon centres in a series of non‐acetylated and peracetylated Para‐substituted aryl 2‐N‐acetamido‐2‐deoxy‐β‐D‐glucopyranosides
  315. 1H NMR Exchange Reactions in Tellurium(IV) Derivatives with Cleavage of Te-N Bonds
  316. A Mechanism for Heteroatom Scrambling in the Synthesis of Unsymmetrical Chalcogenopyrylium Trimethine Dyes
  317. Single-Crystal EPR Study of Triplet Excitons in Tetraethylammonium 2,3,5,6-Tetracyanobenzoquinonide. Evidence for an Interdimer Triplet Exciton
  318. NMR Analysis of Interfacial Structure Transitions Accompanying Electron-Transfer Threshold Transition in Reverse Microemulsions
  319. Analysis of the13C and1H spectra of mixtures of benzylidene derivatives
  320. The use of NMR to study sodium dodecyl sulfate-gelatin interactions
  321. Global and internal molecular dynamics of poly(acrylamide-co-allyl 2-acetamido-2-deoxy-D-glucopyranoside) glycopolymers from 13C NMR relaxation studies
  322. Cosurfactant-induced electron transfer in highly resistive microemulsions
  323. Thermolysis of 2-benzylidenebenzocyclobutenols
  324. Using 2D NMR spectroscopy to examine exchange between selenium and selenium-sulfur dihalides
  325. 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-el...
  326. 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
  327. 1H and 13C chemical shift assignments of para‐substituted aryl 2‐acetamido‐2‐deoxy‐β‐D‐glucopyranosides
  328. EPR spectra in γ‐irradiated PPN+HFeW(CO)9− crystals
  329. Using NMR spectroscopy to study molecular motions of alkyl chains
  330. 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-
  331. Electron paramagnetic resonance studies of radical pairs [M(CO) ? 5 ]2(M = Cr, Mo, W) trapped in single crystals of PPh + 4 HM(CO) ? 5
  332. 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)
  333. Combined x-ray crystallographic, single-crystal EPR, and theoretical study of metal-centered radicals of the type [.eta.5C5R5Cr(CO)2L] (R = H, Me; L = CO, tertiary phosphine)
  334. EPR spectra of dichloro(pentamethylcyclopentadienyl)bis(trimethylphosphine)molybdenum in solution and in single crystals of (C5Me5)MoCl(PMe3)2(N2)
  335. Aerial energy surveying using infrared techniques
  336. Single‐crystal electron paramagnetic resonance study of triplet excitons in [Fe(mesitylene)2+2][C3(C(CN)2)−3]2
  337. EPR studies of M(CO)5- radicals (M = chromium, molybdenum, tungsten) trapped in single crystals of PPN+HM(CO)5-
  338. NMR relaxation studies of internal motions: a comparison between micelles and related systems
  339. ESR spectrum of the diiron octacarbonyl (Fe2(CO)8-) radical trapped in single crystals of bis(triphenylphosphine)nitrogen diiron octacarbonyl (PPN+HFe2(CO)8-)
  340. The evaluation of two correlation times for methyl groups from carbon-13 spin-lattice relaxation times and NOE data
  341. Electron Paramagnetic Resonance examination of the efficiency of back-bonding in organometallics
  342. Isolated free-radical pairs in Rb+ 18-crown-6 TCNQ? single crystals (TCNQ = tetracyanoquinodimethane)
  343. Single‐crystal electron‐spin resonance study of the 4‐phenyl‐1,2,3,5‐dithiadiazolyl radical
  344. Ageing in niobium-rich niobium-hafnium-carbon alloys
  345. Low‐Energy Electron‐Impact Study of the 12–14‐eV Transitions in Nitrogen
  346. Some enzymic syntheses of 15N-L-aspartic acid and 15N-L-glutamic acid
  347. Alkylidenecyclobutanes. Part III. The addition of hydrogen bromide to diphenylmethylenecyclobutane
  348. The reaction between ethyl diazoacetate and anthracene and phenanthrene
  349. Spectroscopic studies. Part IX. Infrared spectra and structure of some cyclobutanecarboxylic acids
  350. Low‐Energy, Large‐Angle Electron‐Impact Spectra: Helium, Nitrogen, Ethylene, and Benzene
  351. Alkylidenecyclobutanes. Part II. The oxidation of benzylidenecyclobutane and of bis-(p-methoxyphenyl)methylenecyclobutane
  352. 769. Molecular polarisability. The molar Kerr constants of n-alkyl bromides
  353. 768. The polarisations and apparent dipole moments of fourteen n-alkyl bromides between methyl and octadecyl in carbon tetrachloride
  354. Steric effects in the system
  355. 113. Molecular polarisability: chlorobenzene as a solvent for the determination of molar Kerr constants of solutes
  356. 325. Molecular polarisability. Chloroform as a solvent for the determination of molar Kerr constants of solutes
  357. 24. Molecular polarisability. The anisotropy of the H—O bond in normal alcohols
  358. 21. The dielectric polarisations and apparent dipole moments of alcohols as solutes
  359. 22. Dielectric relaxation times for normal alcohols at infinite dilution in carbon tetrachloride or benzene
  360. 363. Molecular polarisability. The molar Kerr constants of phenol and its p-methyl, chloro-, bromo-, and nitro-derivatives
  361. 25. Molecular polarisability. The molar Kerr constants at infinite dilution in benzene of seven normal alcohols
  362. 816. The oxidation of diphenylmethylenecyclobutane
  363. The Near Infra-Red Absorption of Normal Alcohols and their Bromides
  364. Chapter 12. Ligand-Based Modeling of Toxicity
  365. Chapter 8. Covariance NMR
  366. Cosurfactant facilitated transport in reverse microemulsions