All Stories

  1. Nontargeted Analysis of Surface and Groundwaters Impacted by Historic PFAS Waste Sites
  2. Examining the effects of analytical replication on data quality in a non-targeted analysis experiment
  3. Examining structure-based surrogate selection for quantitative non-targeted analysis
  4. Combined In Vitro and In Silico Workflow to Deliver Robust, Transparent, and Contextually Rigorous Models of Bioactivity
  5. Multilaboratory Study of a Nontarget Data Acquisition for Target Analysis (nDATA) Workflow Using Ultrahigh-Performance Liquid Chromatography-High-Resolution Mass Spectrometry for the Screening of 1087 Pesticides in Fresh Fruits and Vegetables
  6. Abstract Sifter version 8: Focus on the chemical literature
  7. Developing Chemical Signatures for Categories of Household Consumer Products Using Suspect Screening Analysis
  8. NIST Mass Spectral Libraries in the Context of the Circular Economy of Plastics
  9. Expanding PFAS Identification with Transformation Product Libraries: Nontargeted Analysis Reveals Biotransformation Products in Mice
  10. A Cheminformatics Workflow to Select Representative TSCA Chemicals for New Approach Methodology (NAM) Screening
  11. Effects of Pyrolysis Temperature on the Photooxidation of Water-Soluble Fraction of Wheat Straw Biochar Characterized by 21 T FT-ICR Mass Spectrometry
  12. Combining Nontargeted Analysis with Computer-Based Hazard Comparison Approaches to Support Prioritization of Unregulated Organic Contaminants in Biosolids
  13. Where the rubber meets the road: Emerging environmental impacts of tire wear particles and their chemical cocktails
  14. MetSim: Integrated Programmatic Access and Pathway Management for Xenobiotic Metabolism Simulators
  15. Improving predictions of compound amenability for liquid chromatography–mass spectrometry to enhance non-targeted analysis
  16. Translating nanoEHS data using EPA NaKnowBase and the resource description framework
  17. Online and Offline Prioritization of Chemicals of Interest in Suspect Screening and Non-targeted Screening with High-Resolution Mass Spectrometry
  18. (Non)targeted Chemical Analysis and Risk Assessment of Organic Contaminants in Darkibor Kale Grown at Rural and Urban Farms
  19. Expanded Systematic Evidence Map for Hundreds of Per- and Polyfluoroalkyl Substances (PFAS) and Comprehensive PFAS Human Health Dashboard
  20. ELIXIR and Toxicology: a community in development
  21. Polanyi adsorption potential theory for estimating PFAS treatment with granular activated carbon
  22. Transparency in Modeling through Careful Application of OECD’s QSAR/QSPR Principles via a Curated Water Solubility Data Set
  23. Demonstrating the Use of Non-targeted Analysis for Identification of Unknown Chemicals in Rapid Response Scenarios
  24. A proposed approach to defining per‐ and polyfluoroalkyl substances (PFAS) based on molecular structure and formula
  25. Development of a CSRML version of the Analog identification Methodology (AIM) fragments and their evaluation within the Generalised Read-Across (GenRA) approach
  26. The use of new approach methodologies for the environmental risk assessment of food and feed chemicals
  27. Exploring chemical space in non-targeted analysis: a proposed ChemSpace tool
  28. Towards reproducible structure-based chemical categories for PFAS to inform and evaluate toxicity and toxicokinetic testing
  29. 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...
  30. The chemical landscape of high-throughput new approach methodologies for exposure
  31. The NORMAN Suspect List Exchange (NORMAN-SLE): facilitating European and worldwide collaboration on suspect screening in high resolution mass spectrometry
  32. Wikipedia on the CompTox Chemicals Dashboard: Connecting Resources to Enrich Public Chemical Data
  33. 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
  34. A harmonized chemical monitoring database for support of exposure assessments
  35. Uncertainty estimation strategies for quantitative non-targeted analysis
  36. Development of a Flame Retardant and an Organohalogen Flame Retardant Chemical Inventory
  37. Integrative Exposomic, Transcriptomic, Epigenomic Analyses of Human Placental Samples Links Understudied Chemicals to Preeclampsia
  38. CAS Common Chemistry in 2021: Expanding Access to Trusted Chemical Information for the Scientific Community
  39. Systematic Evidence Map for Over One Hundred and Fifty Per- and Polyfluoroalkyl Substances (PFAS)
  40. Curation of a list of chemicals in biosolids from EPA National Sewage Sludge Surveys & Biennial Review Reports
  41. Assembly and Curation of Lists of Per- and Polyfluoroalkyl Substances (PFAS) to Support Environmental Science Research
  42. Identification of Branched and Linear Forms of PFOA and Potential Precursors: A User-Friendly SMILES Structure-based Approach
  43. Predicting molecular initiating events using chemical target annotations and gene expression
  44. Assessing the External Exposome Using Wearable Passive Samplers and High-Resolution Mass Spectrometry among South African Children Participating in the VHEMBE Study
  45. In Silico Methods for Environmental Risk Assessment: Principles, Tiered Approaches, Applications, and Future Perspectives
  46. An Introduction to the Benchmarking and Publications for Non-Targeted Analysis Working Group
  47. A Framework for Utilizing High‐Resolution Mass Spectrometry and Nontargeted Analysis in Rapid Response and Emergency Situations
  48. ELIXIR and Toxicology: a community in development
  49. ACD/Structure Elucidator: 20 Years in the History of Development
  50. Predicting compound amenability with liquid chromatography-mass spectrometry to improve non-targeted analysis
  51. Progress towards an OECD reporting framework for transcriptomics and metabolomics in regulatory toxicology
  52. Sourcing data on chemical properties and hazard data from the US-EPA CompTox Chemicals Dashboard: A practical guide for human risk assessment
  53. Assessing the external exposome of South African children using wearable passive samplers and high-resolution mass spectrometry
  54. 50 chemical exposures of concern discovered using wearable passive samplers and gas chromatography high-resolution mass spectrometry in South African children
  55. FluoroMatch: A Comprehensive Software for Non-Targeted PFAS Analysis
  56. Personal External Exposomes from Around the World
  57. Development and Application of Liquid Chromatographic Retention Time Indices in HRMS-Based Suspect and Nontarget Screening
  58. Chemical Characterization of Recycled Consumer Products Using Suspect Screening Analysis
  59. The 2021 update of the EPA’s adverse outcome pathway database
  60. FluoroMatch 2.0—making automated and comprehensive non-targeted PFAS annotation a reality
  61. Bioactivity Profiling of Per- and Polyfluoroalkyl Substances (PFAS) Identifies Potential Toxicity Pathways Related to Molecular Structure
  62. Using the US EPA CompTox Chemicals Dashboard to interpret targeted and non-targeted GC–MS analyses from human breath and other biological media
  63. Enabling High-Throughput Searches for Multiple Chemical Data Using the U.S.-EPA CompTox Chemicals Dashboard
  64. The Tox21 10K Compound Library: Collaborative Chemistry Advancing Toxicology
  65. Revisiting Five Years of CASMI Contests with EPA Identification Tools
  66. Repurposing Quaternary Ammonium Compounds as Potential Treatments for COVID-19
  67. Repurposing Quaternary Ammonium Compounds as Potential Treatments for COVID-19
  68. CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity
  69. In silico MS/MS spectra for identifying unknowns: a critical examination using CFM-ID algorithms and ENTACT mixture samples
  70. Applications of the US EPA CompTox Chemicals Dashboard to support mass spectrometry and breath research
  71. EPA’s DSSTox database: History of development of a curated chemistry resource supporting computational toxicology research
  72. Open-source QSAR models for pKa prediction using multiple machine learning approaches
  73. Centralized resource for chemicals from the human volatilome in an interactive open-sourced database
  74. Linking in silico MS/MS spectra with chemistry data to improve identification of unknowns
  75. Supporting non-target identification by adding hydrogen deuterium exchange MS/MS capabilities to MetFrag
  76. The next generation blueprint of computational toxicology at the U.S. Environmental Protection Agency
  77. Using prepared mixtures of ToxCast chemicals to evaluate non-targeted analysis (NTA) method performance
  78. Construction of a per- and polyfluoroalkyl substances (PFAS) screening library
  79. Connecting environmental exposure and neurodegeneration using cheminformatics and high resolution mass spectrometry: potential and challenges
  80. Generalized Read-Across (GenRA): A workflow implemented into the EPA CompTox Chemicals Dashboard
  81. EPA’s non-targeted analysis collaborative trial (ENTACT): genesis, design, and initial findings
  82. An ecotoxicological view on neurotoxicity assessment
  83. Evidence for Cross Species Extrapolation of Mammalian-Based High-Throughput Screening Assay Results
  84. A Qualitative Modeling Approach for Whole Genome Prediction Using High-Throughput Toxicogenomics Data and Pathway-Based Validation
  85. Free access platforms for integrating environmental chemical exposure and hazard information
  86. 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...
  87. Rapid experimental measurements of physicochemical properties to inform models and testing
  88. “MS-Ready” structures for non-targeted high-resolution mass spectrometry screening studies
  89. The Chemical and Products Database, a resource for exposure-relevant data on chemicals in consumer products
  90. Advances on a Decision Analytic Approach to Exposure‐Based Chemical Prioritization
  91. NMReDATA, a standard to report the NMR assignment and parameters of organic compounds
  92. Evaluating opportunities for advancing the use of alternative methods in risk assessment through the development of fit-for-purpose in vitro assays
  93. OPERA models for predicting physicochemical properties and environmental fate endpoints
  94. Suspect screening and non-targeted analysis of drinking water using point-of-use filters
  95. A review using PubMed of drug repurposing
  96. Suspect Screening Analysis of Chemicals in Consumer Products
  97. High-throughput in-silico prediction of ionization equilibria for pharmacokinetic modeling
  98. Computational Tools for ADMET Profiling
  99. Toward the Rational Design of Sustainable Hair Dyes Using Cheminformatics Approaches: Step 1. Database Development and Analysis
  100. A Comparison of Three Liquid Chromatography (LC) Retention Time Prediction Models
  101. Integrating tools for non-targeted analysis research and chemical safety evaluations at the US EPA
  102. The PubMed Abstract Sifter - An Integrated Microsoft Excel-PubMed Desktop Application
  103. The CompTox Chemistry Dashboard: a community data resource for environmental chemistry
  104. Predicting in vivo effect levels for repeat-dose systemic toxicity using chemical, biological, kinetic and study covariates
  105. Predictive Structure-Based Toxicology Approaches To Assess the Androgenic Potential of Chemicals
  106. Exposome-Scale Investigations Guided by Global Metabolomics, Pathway Analysis, and Cognitive Computing
  107. Online networking, data sharing and research activity distribution tools for scientists
  108. Predicting organ toxicity using in vitro bioactivity data and chemical structure
  109. Exposing the Exposome with Global Metabolomics and Cognitive Computing
  110. The Future of Chemical Information Is Now
  111. Open data sharing can contribute to the identification of chemicals in the environment
  112. Lab information Management Systems for Analytical Laboratories
  113. Weaver's historic accessible collection of synthetic dyes: a cheminformatics analysis
  114. Machine Learning Approaches to Predict PhysChem Properties of Environmental Chemicals
  115. Using the EPA CompTox Chemistry Dashboard to Assist in Identifying Chemicals in the Environment
  116. Open Data, Open Database and Open Source Code for 3D Printable Chemical Crystal Structures
  117. Does automated curation and data standardization contribute to improved QSAR Models?
  118. Prediction of Estrogenic Bioactivity of Environmental Chemical Metabolites
  119. Green chemistry mobile apps
  120. What is the relationship between academia and industry in terms of how professors should operate?
  121. ToxCast Chemical Landscape: Paving the Road to 21st Century Toxicology
  122. Some introductory guidance regarding big data and its introduction into chemical education
  123. Using mass spectrometry and reference databases to identify chemicals in house dust
  124. CERAPP: Collaborative Estrogen Receptor Activity Prediction Project
  125. Can Open Drug Discovery efforts contribute to a cure for the Zika Virus?
  126. ChemInform Abstract: Turning Spiroketals Inside Out: A Rearrangement Triggered by an Enol Ether Epoxidation.
  127. How Kudos can help you increase readership and broaden the context of your work
  128. Extracting and Modeling a Large Melting Point Dataset (300k) from a Patent Collection
  129. In Silico Study of In Vitro GPCR Assays by QSAR Modeling
  130. High Throughput Screening Methods
  131. Small molecule bioactivity databases
  132. Chapter 3. Nuclear Magnetic Resonance Experiments Applicable to the Elucidation and Characterization of Nitrogenous Natural Products: 1H–15N Heteronuclear Shift Correlation Methods
  133. Chapter 14. Increasing the Adoption of Advanced Techniques for the Structure Elucidation of Natural Products
  134. Ambiguity of non-systematic chemical identifiers within and between small-molecule databases
  135. Spiroketals and teddy bears - you can turn both of them inside out
  136. Turning Spiroketals Inside Out: A Rearrangement Triggered by an Enol Ether Epoxidation
  137. Docking-based classification models for exploratory toxicology studies on high-quality estrogenic experimental data
  138. Integrated Model of Chemical Perturbations of a Biological Pathway Using 18In VitroHigh-Throughput Screening Assays for the Estrogen Receptor
  139. From chemistry to biology database curation
  140. The Chemical Validation and Standardization Platform (CVSP): large-scale automated validation of chemical structure datasets
  141. Turning Spiroketals Inside Out: A Rearrangement Triggered by an Enol Ether Epoxidation
  142. Predicting Hepatotoxicity Using ToxCastin VitroBioactivity and Chemical Structure
  143. Publishing chemistry data in a way that allows computers to actually use it
  144. Adding Chemistry Functionality to a Generic Open Source Electronic Lab Notebook (Labtrove)
  145. New Tools and Challenges for Chemical Education: Mobile Learning, Augmented Reality, and Distributed Cognition in the Dawn of the Social and Semantic Web
  146. Computer–Based Structure Elucidation from Spectral Data
  147. Strategies of Structure Elucidation
  148. Fundamentals of Structure Elucidator System
  149. Structure Elucidation Using Strict Structure Generation
  150. Problems Solved Using Fuzzy Structure Generation
  151. Simple Examples of Structure Elucidation
  152. Dereplication of natural products using minimal NMR data inputs
  153. Chapter 8. 1H-NMR Spectroscopy: The Method of Choice for the Dereplication of Natural Product Extracts
  154. Applications of 1H–15N Long-Range Heteronuclear Shift Correlation and 15N NMR in Alkaloid Chemistry
  155. Chapter 1. New Directions in Natural Products NMR: What Can We Learn by Examining How the Discipline Has Evolved?
  156. Chapter 11. Future Approaches for Data Processing
  157. Chapter 9. Application of Computer-assisted Structure Elucidation (CASE) Methods and NMR Prediction to Natural Products
  158. Rules for licensing data and computational models
  159. Associated challenges with the divergent expansions of public and commercial sources of molecules
  160. Single Molecule Microscopy and Properties of Olympicene: Olympic Rings at the molecular level
  161. The replacement architecture for RSC's ChemSpider - the RSC Data Repository
  162. Truth in structue – Quicker ways to natural product structures that don't require correction
  163. Can drug discovery become more effective using open data and prediction tools?
  164. Predicting the efficiency of chemical compounds against the Tuberculosis bacterium
  165. Using Open Science Approaches to Find a Cure for Tuberculosis
  166. Solution for expression when biological objects are the same
  167. The Semantic Web – ISWC 2014
  168. Applying linked data approaches to pharmacology: Architectural decisions and implementation
  169. The Scientific Requirements for Integrating chemistry and biology data on the Open PHACTS platform
  170. Computational Chemogenomics
  171. Facilitating scientific discovery through crowdsourcing and distributed participation
  172. Scientific competency questions as the basis for semantically enriched open pharmacological space
  173. Using molecular features to generate predictive models for Nuclear Receptors
  174. Providing the ChEMBL database in a semantic web form as linked open data
  175. Dispensing processes profoundly influence estimates of biological activity of compounds
  176. Quantitative Structure–Activity Relationship Models for Ready Biodegradability of Chemicals
  177. Sharing precompetitive data and models may accelerate drug discovery
  178. How Computer-Assisted Structure Elucidation was used to correct a structure in the literature
  179. Using Mobile Technologies for Cheminformatics Applications
  180. Challenges associated with obtaining chemical structures of repurposing candidates from an online DB
  181. Incorporating Commercial and Private Data into a Semantic Web Platform for Drug Discovery
  182. Teaching NMR Spectroscopy Using ChemSpider and other RSC resources
  183. Review of “Contemporary computer-assisted approaches to molecular structure elucidation (new developments in NMR)” by Mikhail E Elyashberg, Antony Williams and Kirill Blinov
  184. How Mobile Devices and Apps for Green Chemistry can bring value to scientists
  185. InChI: connecting and navigating chemistry
  186. An outline of what Open PHACTS is
  187. Applying Atomic Force Microscopy and Computer Assisted Structure Elucidation in Tandem
  188. A Combined Atomic Force Microscopy and Computational Approach for the Structural Elucidation of Breitfussin A and B: Highly Modified Halogenated Dipeptides from Thuiaria breitfussi
  189. Assessing bioaccumulation of polybrominated diphenyl ethers for aquatic species by QSAR modeling
  190. Simple Rules are needed for Licensing Data and Models for Open Drug Discovery
  191. A review of chemical name generation software approaches for organic compounds
  192. Delivering an app on a mobile platform to enable collaboration in open drug discovery
  193. Analysing bioassay data from the public domain for human P-glycoprotein inhibitors and substrates
  194. Using mobile apps for the application of cheminformatics - making it intuitive
  195. What it will take to ensure that we build high quality public databases of chemical compounds
  196. Comparison of Different Approaches to Define the Applicability Domain of QSAR Models
  197. drug discovery bottlenecks
  198. drug discovery bottlenecks
  199. Blind trials of computer-assisted structure elucidation software
  200. Utilizing open source software to facilitate communication of chemistry at RSC
  201. Hosting a Compound Centric Community Resource for Chemistry Data
  202. Databases for computational toxicology
  203. Elucidating "Undecipherable" Chemical Structures Using CASE
  204. CASE 2D NMR-based Expert Systems
  205. Conclusions
  206. Approaches to Algorithmic Structure Elucidation
  207. Challenging Structure Elucidator
  208. Cognitive Peculiarities of the Structure Elucidation Problem
  209. Methods of NMR Spectrum Prediction and Structure Verification
  210. The Knowledge Base of the Structure Elucidator CASE System
  211. An Evaluation of the Performance of the Structure Elucidator System
  212. CASE Expert Systems Based on 1D NMR Spectra
  213. Methods of Relative Stereochemistry Determination in CASE Systems
  214. Primary Data Processing: Preparation, Input and Checking
  215. Comparison of Systematic CASE Systems versus a Traditional Approach
  216. Structural Revisions of Natural Products with the Aid of the Structure Elucidator System
  217. The Challenge of Non-Standard Spectral Responses and the Role of Fuzzy Structure Generation
  218. Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation
  219. Identification of “Known Unknowns” Utilizing Accurate Mass Data and ChemSpider
  220. Mobile apps for chemistry
  221. Quality of public chemistry databases
  222. ONS Open Melting Point Collection
  223. ONS Open Melting Point Collection
  224. The OCHEM web-based platform for data modeling/QSAR prediction
  225. new uses for old drugs
  226. collaborative technologies for research
  227. Collaborations in chemistry
  228. Chemspider: A Platform for Crowdsourced Collaboration to Curate Data Derived From Public Compound Databases
  229. Standards for Collaborative Computational Technologies
  230. Challenges for collaborative computational technologies
  231. Frontmatter
  232. Index
  233. Smart Phones, a Powerful Tool in the Chemistry Classroom
  234. repositioning approved drugs
  235. Front Matter
  236. Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information
  237. Utilizing Long-Range1H-15N 2-D NMR Spectroscopy for Chemical Structure Elucidation and Confirmation
  238. ChemInform Abstract: Structural Revisions of Natural Products by Computer‐Assisted Structure Elucidation (CASE) Systems
  239. When pharmaceutical companies publish large datasets: an abundance of riches or fool's gold?
  240. Beautifying Data in the Real World
  241. A Predictive Ligand-Based Bayesian Model for Human Drug-Induced Liver Injury
  242. The first article describing the value of ChemSpider for students and educators
  243. How Community Crowdsourcing and Social Networking is Helping to Build a Quality Online Resource for Chemists
  244. ChemInform Abstract: Computer‐Assisted Methods for Molecular Structure Elucidation: Realizing a Spectroscopist′s Dream
  245. Erratum to: Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining
  246. Chemistry in your kitchen
  247. Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining
  248. Open Notebook Science Challenge: Solubilities of Organic Compounds in Organic Solvents
  249. Open Notebook Science Challenge: Solubilities of Organic Compounds in Organic Solvents
  250. Open Notebook Science Challenge: Solubilities of Organic Compounds in Organic Solvents
  251. Open Notebook Science Challenge: Solubilities of Organic Compounds in Organic Solvents
  252. Reaching Out to Collaborators: Crowdsourcing for Pharmaceutical Research
  253. Empirical and DFT GIAO quantum‐mechanical methods of 13C chemical shifts prediction: competitors or collaborators?
  254. Crowdsourced Chemistry Why Online Chemistry Data Needs Your Help
  255. Examining public datasets of antimalarial “hits” and drugs
  256. Precompetitive preclinical ADME/Tox data: set it free on the web to facilitate computational model building and assist drug development
  257. Laboratory Information Management Systems (LIMS)
  258. ChemSpider: Integrating Structure-Based Resources Distributed across the Internet
  259. How many chemical structures in the literature can be corrected using computer analysis of NMR data
  260. Enhancing Learning with Online Resources, Social Networking, and Digital Libraries
  261. Citizen Scientists and Their Contributions to Internet Based Chemistry
  262. Natural Product Chemistry for Drug Discovery
  263. Short Title
  264. Learning to Interpret NMR spectra using an online game
  265. Development of a fast and accurate method of 13C NMR chemical shift prediction
  266. Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist's dream
  267. The application of empirical methods of 13C NMR chemical shift prediction as a filter for determining possible relative stereochemistry
  268. A systematic approach for the generation and verification of structural hypotheses
  269. Automated Identification and Conversion of Chemical Names to Structure-Searchable Information
  270. Optimization of the Ugi Reaction Using Parallel Synthesis and Automated Liquid Handling
  271. ChemInform Abstract: Computer‐Assisted Structure Verification and Elucidation Tools in NMR‐based Structure Elucidation
  272. Multistep correlations via covariance processing of COSY/GCOSY spectra: opportunities and artifacts
  273. Optimization of the Ugi reaction using parallel synthesis and automated liquid handling
  274. Unsymmetrical indirect covariance processing of hyphenated and long‐range heteronuclear 2D NMR spectra ‐ Enhanced visualization of 2JCH and 4JCH correlation responses
  275. Computer-assisted structure verification and elucidation tools in NMR-based structure elucidation
  276. A perspective of publicly accessible/open-access chemistry databases
  277. Internet-based tools for communication and collaboration in chemistry
  278. Performance Validation of Neural Network Based 13C NMR Prediction Using a Publicly Available Data Source
  279. Applying Computer-Assisted Structure Elucidation Algorithms for the Purpose of Structure Validation: Revisiting the NMR Assignments of Hexacyclinol
  280. Chemistry Crowdsourcing and Open Notebook Science
  281. Chemistry Crowdsourcing and Open Notebook Science
  282. Using indirect covariance spectra to identify artifact responses in unsymmetrical indirect covariance calculated spectra
  283. Toward More Reliable 13C and 1H Chemical Shift Prediction:  A Systematic Comparison of Neural-Network and Least-Squares Regression Based Approaches
  284. 13C−15N Correlation via Unsymmetrical Indirect Covariance NMR: Application to Vinblastine
  285. Major Structural Components in Freshwater Dissolved Organic Matter
  286. How 15N NMR can be used in the structure elucidation of complex alkaloid natural products
  287. Using mathematical processing techniques to build molecular skeletons from NMR data
  288. Application of unsymmetrical indirect covariance NMR methods to the computation of the 13C↔15N HSQC‐IMPEACH and 13C↔15N HMBC‐IMPEACH correlation spectra
  289. Automated structure verification based on a combination of 1D 1H NMR and 2D 1H13C HSQC spectra
  290. Indirect covariance mathematical processing to create an equivalent GHSQC-TOCSY experiment
  291. Introducing ambiguity of data interpretation can provide better answers for interpreting NMR data
  292. Long‐Range 1H—15N Heteronuclear Shift Correlation
  293. Identifying 15N-13C connectivity networks using covariance processing techniques of NMR data
  294. Mathematical generation of HSQC-NOESY data equivalent data using covariance processing approaches
  295. Fuzzy Structure Generation:  A New Efficient Tool for Computer-Aided Structure Elucidation (CASE)
  296. The ACS style guide: effective communication of scientific information
  297. Are Deterministic Expert Systems for Computer‐Assisted Structure Elucidation Obsolete?
  298. Chemical Structures
  299. Computer-Assisted Structure Elucidation software CAN elucidate EXTREMELY complex molecules!
  300. The Application of 1H High-Resolution Magic-Angle Spinning NMR for the Study of Clay−Organic Associations in Natural and Synthetic Complexes
  301. Assessing the organic composition of urban surface films using nuclear magnetic resonance spectroscopy
  302. Automated structure verification based on 1H NMR prediction
  303. Unsymmetrical covariance processing of COSY or TOCSY and HSQC NMR data to obtain the equivalent of HSQC‐COSY or HSQC‐TOCSY spectra
  304. Long-range carbon-carbon connectivity via unsymmetrical indirect covariance processing of HSQC and HMBC NMR data
  305. Practical Interpretation of P‐31 NMR Spectra and Computer Assisted Structure Verification. Von Louis D. Quin und Antony J. Williams.
  306. Computer-aided determination of relative stereochemistry and 3D models of complex organic molecules from 2D NMR spectra
  307. Long-Range 1H–15N Heteronuclear Shift Correlation
  308. Analysis and elimination of artifacts in indirect covariance NMR spectra via unsymmetrical processing
  309. Structure Elucidation from 2D NMR Spectra Using the StrucEluc Expert System: Detection and Removal of Contradictions in the Data.
  310. Book Review
  311. An addendum showing how an error crept into an article about NMR prediction
  312. Structure Elucidation from 2D NMR Spectra Using theStrucElucExpert System:  Detection and Removal of Contradictions in the Data
  313. Structure Elucidator: A Versatile Expert System for Molecular Structure Elucidation from 1D and 2D NMR Data and Molecular Fragments
  314. Automated structure elucidation of two unexpected products in a reaction of an α,β‐unsaturated pyruvate
  315. Structure Elucidator:  A Versatile Expert System for Molecular Structure Elucidation from 1D and 2D NMR Data and Molecular Fragments
  316. Identifying residues in natural organic matter through spectral prediction and pattern matching of 2D NMR datasets
  317. Automated structure elucidation — the benefits of a symbiotic relationship between the spectroscopist and the expert system
  318. Quindolinocryptotackieine: the elucidation of a novel indoloquinoline alkaloid structure through the use of computer‐assisted structure elucidation and 2D NMR
  319. Computer‐assisted structure elucidation of natural products with limited 2D NMR data: application of the StrucEluc system
  320. Identification of degradants of a complex alkaloid using NMR cryoprobe technology and ACD/structure elucidator
  321. Application of a New Expert System for the Structure Elucidation of Natural Products from Their 1D and 2D NMR Data
  322. A new approach to automated first‐order multiplet analysis
  323. Applications of Computer Software for the Interpretation and Management of Mass Spectrometry Data in Pharmaceutical Science
  324. An expert system for automated structure elucidation utilizing 1 H- 1 H, 13 C- 1 H and 15 N- 1 H 2D NMR correlations
  325. Variable-temperature high-pressure investigation of the cobalt-59 NMR spectroscopy of aqueous K3[Co(CN)6]
  326. Improved Baseline Recognition and Modeling of FT NMR Spectra
  327. The Need for Systematic Naming Software Tools for Exchange of Chemical Information
  328. Laboratory Information Management Systems (LIMS)
  329. How Kodak built the first web-based information management system
  330. Microstructure analysis at the percolation threshold in reverse microemulsions
  331. Reverse micelle to sponge phase transition
  332. Self-diffusion near the percolation threshold in reverse microemulsions
  333. Facile Rearrangements of Alkynylamino Heterocycles with Noble Metal Cations
  334. 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
  335. 1H NMR Exchange Reactions in Tellurium(IV) Derivatives with Cleavage of Te-N Bonds
  336. A Mechanism for Heteroatom Scrambling in the Synthesis of Unsymmetrical Chalcogenopyrylium Trimethine Dyes
  337. Single-Crystal EPR Study of Triplet Excitons in Tetraethylammonium 2,3,5,6-Tetracyanobenzoquinonide. Evidence for an Interdimer Triplet Exciton
  338. NMR Analysis of Interfacial Structure Transitions Accompanying Electron-Transfer Threshold Transition in Reverse Microemulsions
  339. Analysis of the13C and1H spectra of mixtures of benzylidene derivatives
  340. The use of NMR to study sodium dodecyl sulfate-gelatin interactions
  341. Global and internal molecular dynamics of poly(acrylamide-co-allyl 2-acetamido-2-deoxy-D-glucopyranoside) glycopolymers from 13C NMR relaxation studies
  342. Cosurfactant-induced electron transfer in highly resistive microemulsions
  343. Thermolysis of 2-benzylidenebenzocyclobutenols
  344. Using 2D NMR spectroscopy to examine exchange between selenium and selenium-sulfur dihalides
  345. 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...
  346. 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
  347. 1H and 13C chemical shift assignments of para‐substituted aryl 2‐acetamido‐2‐deoxy‐β‐D‐glucopyranosides
  348. EPR spectra in γ‐irradiated PPN+HFeW(CO)9− crystals
  349. Using NMR spectroscopy to study molecular motions of alkyl chains
  350. 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-
  351. 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
  352. 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)
  353. 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)
  354. EPR spectra of dichloro(pentamethylcyclopentadienyl)bis(trimethylphosphine)molybdenum in solution and in single crystals of (C5Me5)MoCl(PMe3)2(N2)
  355. Aerial energy surveying using infrared techniques
  356. Single‐crystal electron paramagnetic resonance study of triplet excitons in [Fe(mesitylene)2+2][C3(C(CN)2)−3]2
  357. EPR studies of M(CO)5- radicals (M = chromium, molybdenum, tungsten) trapped in single crystals of PPN+HM(CO)5-
  358. NMR relaxation studies of internal motions: a comparison between micelles and related systems
  359. ESR spectrum of the diiron octacarbonyl (Fe2(CO)8-) radical trapped in single crystals of bis(triphenylphosphine)nitrogen diiron octacarbonyl (PPN+HFe2(CO)8-)
  360. The evaluation of two correlation times for methyl groups from carbon-13 spin-lattice relaxation times and NOE data
  361. Electron Paramagnetic Resonance examination of the efficiency of back-bonding in organometallics
  362. Isolated free-radical pairs in Rb+ 18-crown-6 TCNQ? single crystals (TCNQ = tetracyanoquinodimethane)
  363. Single‐crystal electron‐spin resonance study of the 4‐phenyl‐1,2,3,5‐dithiadiazolyl radical
  364. Ageing in niobium-rich niobium-hafnium-carbon alloys
  365. Low‐Energy Electron‐Impact Study of the 12–14‐eV Transitions in Nitrogen
  366. Some enzymic syntheses of 15N-L-aspartic acid and 15N-L-glutamic acid
  367. Alkylidenecyclobutanes. Part III. The addition of hydrogen bromide to diphenylmethylenecyclobutane
  368. The reaction between ethyl diazoacetate and anthracene and phenanthrene
  369. Spectroscopic studies. Part IX. Infrared spectra and structure of some cyclobutanecarboxylic acids
  370. Low‐Energy, Large‐Angle Electron‐Impact Spectra: Helium, Nitrogen, Ethylene, and Benzene
  371. Alkylidenecyclobutanes. Part II. The oxidation of benzylidenecyclobutane and of bis-(p-methoxyphenyl)methylenecyclobutane
  372. 769. Molecular polarisability. The molar Kerr constants of n-alkyl bromides
  373. 768. The polarisations and apparent dipole moments of fourteen n-alkyl bromides between methyl and octadecyl in carbon tetrachloride
  374. Steric effects in the system
  375. 113. Molecular polarisability: chlorobenzene as a solvent for the determination of molar Kerr constants of solutes
  376. 325. Molecular polarisability. Chloroform as a solvent for the determination of molar Kerr constants of solutes
  377. 24. Molecular polarisability. The anisotropy of the H—O bond in normal alcohols
  378. 21. The dielectric polarisations and apparent dipole moments of alcohols as solutes
  379. 22. Dielectric relaxation times for normal alcohols at infinite dilution in carbon tetrachloride or benzene
  380. 363. Molecular polarisability. The molar Kerr constants of phenol and its p-methyl, chloro-, bromo-, and nitro-derivatives
  381. 25. Molecular polarisability. The molar Kerr constants at infinite dilution in benzene of seven normal alcohols
  382. 816. The oxidation of diphenylmethylenecyclobutane
  383. The Near Infra-Red Absorption of Normal Alcohols and their Bromides
  384. Chapter 12. Ligand-Based Modeling of Toxicity
  385. Chapter 8. Covariance NMR
  386. Cosurfactant facilitated transport in reverse microemulsions