Martindale's The Reference Desk: Chemical Databases & Biochemical Databases

MARTINDALE'S

THE REFERENCE DESK

CHEMICAL & BIOCHEMICAL DATABASES

US/Pacific: Sunday, March 14, 2010
Sydney, Australia: Monday, March 15, 2010

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CHEMICAL & BIOCHEMICAL MAJOR DATABASES

CHEMICAL & BIOCHEMICAL SPECIALIZED DATABASES

Amino Acids

Biocatalysis ~ Biochemical/Organic Nomenclature ~ Biomass & Biofuels

Carbohydrates, Glycosciences, Saccharides

Chemical Compounds & Reactions ~ Chemical Synonyms/Acronyms

Chemical Kinetics ~ Chemical-Material Compatibility ~ Chemical Structures

Chemical Warfare ~ Chiral Separation & Chiral HPLC Applicationsn

Controlled Substances ~ Crystal Lattice Structure ~ Drugs

Electrochemical Data Analysis ~ Enzyme-Catalyzed Reactions

Explosion Hazards - Chemicals, etc. ~ Fluorine

Gas ~ Geochemical ~ Hazardous Chemicals ~ Hetero Compounds ~ Lipids

Liquid Crystals ~ Macromolecule Crystallization

Macromolecules & Molecular Modeling & Structures ~ Medical Chemistry

Molecular Spectroscopic Data - Spectra Analysis ~ NMR Solvents

Oil, Crude Oil, Fuel & Lubricants ~ Organic Compounds ~ Photographic

Plants - Phytochemical

Pyrotechnics ~ Smell ~ Solubility

Solvents ~ Steam ~ Thermodynamics ~ Toxic Chemicals

MAJOR CHEMICAL & BIOCHEMICAL DATABASES

Major Chemical Databases

NIST CHEMISTRY WEBBOOK - National Institute of Standards and Technology (NIST) Multimedia Chemistry Database (Text & Images).
Examples of "NIST Chemistry WebBook" Databases, etc. include
"...Gas Phase Thermochemical Data;
Condensed Phase Thermodynamic Data;
Phase Change Thermodynamic Data;
Reaction Thermodynamic Data;
Gas Phase Ion Energetics Data;
Gas Phase Ion Cluster Data;
IR Spectrum;
Mass Spectrum;
UV/Vis Spectrum;
Vibrational & Electronic Energy Levels;
Group Additivity Based Estimates;
Constants of Diatomic Molecules & Fluid Property Data; etc..."
For more information NIST WebBook; NIST Online Scientific Databases or the National Institute of Standards and Technology (NIST)

Examples of "NIST Chemistry WebBook" Databases include

Search for Species Data by Chemical Formula

Search for Species Data by Chemical Name

Search for Species Data by Ion Energetics

Search for Species Data by Vibrational and Electronic Energy Level

Search for Species Data by Molecular Weight

Thermophysical Properties of Fluid Systems

CHEMEXPER CHEMICAL DIRECTORY - ChemExper sprl, Belgium
Chemexper Chemical Directory
"...Search 1,999,452 different products from 1,643 chemicals suppliers..."

SPECIALIZED CHEMICAL & BIOCHEMICAL DATABASES

Amino Acids

AMINO ACID REPOSITORY - Institute of Molecular Biotechnology, Jena, Germany Multimedia Amino Acids Properties Database (Text, Images & 3D Modeling).
Amino Acids Properties Database includes
"...Formula;
Molecular weight;
IUPAC International Chemical Identifer;
CAS Registry Number;
Chemical structure;
Phase change data;
Reaction thermochemistry data;
Gas phase ion energetics data;
Ion clustering data; Mass Spectrum;
SI Units or Calorie-based Units; etc..."
For more information see JENA Library of Biological Macromolecules or the Institute of Molecular Biotechnology

AMINO ACID PROPERTIES - R.C. Beavis & D. Fenyñ, PROWL; hosted by the Rockefeller University Multimedia Amino Acids Properties Database (Text, Images & 3D Modeling).
Amino Acids Properties Database includes
"...Chemical Structures;
Synthetic protecting groups;
Solvent accessibility of AA in known protein structures;
Protecting groups used in peptide synthesis;
Common Postranslational Modifications;
Suggested amino acid substitutions;
Physico-Chemical properties; etc..."
For more information see Prowl

AMINO ACIDS - Institut für Chemie (Institute of Chemistry), Freie Universität Berlin, Germany Multimedia Amino Acids Lessons (Text, Images & 3D Modeling).
Available in English and German/Deutsch.
For more information see the Institute of Chemistry (English Version) or Institut für Chemie (Deutsch Version)

Biocatalysis - Biodegradation

BIOCATALYSIS - BIODEGRADATION PATHWAYS - Maintained by L. Ellis & L. Wackett, University of Minnesota Multimedia Biocatalysis Database & Biodegradation Database (Text & Images).
Biocatalysis Database & Biodegradation Database
"...contains information on microbial biocatalytic reactions and biodegradation pathways for primarily xenobiotic, chemical compounds..."
"...Individual reactions and metabolic pathways are presented with information on the starting and intermediate chemical compounds, the organisms that transform the compounds, the enzymes, and the genes..."
For more information see the College of Biological Sciences

Biochemical & Organic Nomenclature

BIOCHEMICAL & ORGANIC NOMENCLATURE, SYMBOLS & TERMINOLOGY - International Union of Biochemistry and Molecular Biology (NC-IUBMB); Material prepared by: G.P. Moss, Department of Chemistry, Queen Mary and Westfield College, U.K. Multimedia Biochemical Nomenclature Database & Organic Nomenclature Database (Text & Images). For more information see the School of Biological and Chemical Sciences

Examples of "Biochemical & Organic Nomenclature, Symbols & Terminology" Databases include

Enzyme Nomenclature

EC 1 Oxidoreductase Nomenclature

EC 5 Isomerases

Nomenclature of Electron-Transfer Proteins

Numbering of Fullerenes

EC 2 Transferase Nomenclature

Biomass & Biofuels

BIOMASS FEEDSTOCK COMPOSITION AND PROPERTIES DATABASE - Biofuels, Office of Transportation Technologies, Department of Energy Multimedia Biomass Feedstock Composition Database (Text & Images).
Biomass Feedstock Composition Database contains over 150 biomass samples
"...designed to make data on chemical composition and physical properties of various biomass resources available to energy professionals in the scientific and engineering community..."
Examples of "Biomass Feedstock Composition and Property Database" Categories include
"...Agricultural Residues;
Hardwood;
Herbaceous Energy Crops;
Softwood; etc..."
For more information see For Researchers or the Biomass Program

BIOMASS ENERGY COST CALCULATORS (SPREADSHEETS OPEN ONLINE WITH EXCEL, iWORK-NUMBERS, IBM LOTUS SYMPHONY, NEOOFFICE, OPENOFFICE CALC, ETC.) - Author: B. Jenkins, Department of Biological and Agricultural Engineering, College of Engineering, University of California, Davis; Hosted by the California Biomass Collaborative VERY VERY VERY...EXTENSIVE.
Biomass Energy Cost Calculators
"...allow you to determine the cost of energy based on your own technical, financial, and economic assumptions...computes the level annual cost of energy in both current and constant dollars for a generic biomass power plant using a revenue requirements methodology..."
For more information see the California Biomass Collaborative Tools; California Biomass Collaborative or Jenkins' Biomass Laboratory

Some examples from over "6" Biomass Energy Cost Calculators include

Generic Biomass Power Plant Model Calculator
Generic Biomass Power Plant Model Calculator INPUT Values include:
Capital Cost; Electrical and Fuel
"...Net Plant Capacity; Capacity Factor Percentage; Net Station Efficiency;
Fule Heating Value; etc..."
Expenses
"...Fuel Costs; Labor Costs; Maintenance Costs; etc..."
Taxes; Income other than Energy; Financing; Depreciation; etc.

Biomass Combined Heat and Power Calculator
Biomass Combined Heat and Power Calculator INPUT Values include:
Capital Costs; Electrical and Fuel
"...Gross Electrical Capacity; Net Electrical Capacity;
Fuel Ash Concentration; etc..."
Heat
"...Aggregate Fraction of Heat Recovered Percentage;
Aggregate Sales Price for Heat..."
Expenses; Taxes; Income other than Energy; Escalation/Inflation Rate;
Financing; etc.

Biomass Gasification - Power Generation Model Calculator
Biomass Gasification - Power Generation Model Calculator INPUT Values include:
Capital Costs
"...Gasifier and Feedstock Handling System Capital Cost;
Gas Cleaning System Capital Cost;
Power Generation/Interconnect System Capital Cost; etc..."
Electrical and Fuel Costs
"...Gross Electical Capacity; Annual Hours; Annual Net Electricity Generation;
Clean Gas Molecular Mass; Clean Gas Density;
Clean Gass Lower Heating Value; etc..."; etc.

Carbohydrates, Glycosciences, Glycomics, Saccharides

Carbohydrate Active Enzymes

CARBOHYDRATE ACTIVE ENZYMES (CAZy) - Architecture et Fonction des Macromolécules Biologiques, Centre National de la Recherche Scientifique, France Multimedia Carbohydrate-Active Enzymes Database (Text & Images).
Available in English & French/Français.
Carbohydrate-Active Enzymes (CAZy) Database
"...describes the families of structurally-related catalytic and carbohydrate-binding modules (or functional domains) of enzymes that degrade, modify, or create glycosidic bonds..."
Examples of "Carbohydrate-Active Enzymes (CAZy)" Databases include
"...Glycoside Hydrolases Families Database;
Glycosyl Transferase Families Database;
Polysaccharide Lyases Families Database;
Carbohydrate Esterases Families Database;
Carbohydrate-Binding Module Database; etc..."

Glycosciences

GLYCO 3D - CERMAV-CNRS, France Multimedia Glycosciences Databases (Text & Images).
Examples of "GLYCO 3" Databases include
"... Monosaccharides Database;
Disaccharides Database;
Oligosaccharides Database;
Polysaccharides Database;
Lectines Database;
Glycosyltransferases Database;
Gag binding proteins Database; etc..."
For more information see the CERMAV-CNRS

Chemical Compounds & Reactions

Chemical Compounds - Abbreviations

CHEMICAL COMPOUNDS: ABBREVIATIONS (ABKÜRZUNGEN CHEMISCHER VERBINDUGEN) - Institut für Chemie (Institute of Chemistry), Freie Universität Berlin, Germany Multimedia Abbreviations of Chemical Compounds Database (Text & Images).
Available in English and German/Deutsch.
For more information see the Institute of Chemistry (English Version) or Institut für Chemie (Deutsch Version)

Chemical Compounds Database

THE NCI ENHANCED DATABASE BROWSER MARK II - Wolf-D. Ihlenfeldt & M.C. Nicklaus, The J. Gasteiger Research Group, Computer-Chemie-Centrum and Institut für Organische Chemie (Institute for Organic Chemistry), Universität Erlangen-Nürnberg, Erlangen, Bundesrepublik Deutschland (Germany) Multimedia The NCI enhanced Database Browser Mark II Database (Text & Images).
The NCI enhanced Database Browser Mark II
"...new and enlarged NCI database (250.000 compounds) with all kinds of nifty output features and links to other services for continued processing..."
For more information see Services; Computer-Chemie-Centrum (Computer Chemistry Center) or the Institut für Organische Chemie (Institute for Organic Chemistry)

Reaction Database

C1DB: C1-CATALYST DATABASE - Combinatorial Catalysis Group, Research Institite for Green Technology, National Institute of Advanced Industrial Science and Technology (AIST), Japan Multimedia Reaction Database (Text & Images).
Available in English & Japanese.
C1-Catalyst Database
"...consists of a reaction data about the catalytic synthesis of EG, EtOH and AcOH from C1 compounds (CO, CH3OH) peformed in the project (in English) and a support database which contains analysis data, figures and documents (in Japanese)..."
For more information see C1-Catalyst database; Research Information Data Base or the National Institute of Advanced Industrial Science and Technology

Chemical Synonyms & Acronyms

Chemical Compounds - Acronyms & Abbreviations

Chemical Acronyms

CHEMICAL ACRONYMS DATABASE - Chemistry Library, Indiana University Science Libraries, University of Indiana Multimedia Chemical Acronyms Database (Text & Images). For more information see Chemistry Library Resources or the IUB Labraries: Chemistry Library

Chemical Synonyms

CHEMICAL SYNONYMS DATABASE - Environmental Technology Centre, Centre de Technologie Environnementale, Environment Canada, Canada Multimedia Chemical Synonyms Database (Text & Images).
Chemical Synonyms Database
"...is used to find synonyms of a chemical name and to find the standard IUPAC (International Union of Pure and Applied Chemistry) name for that chemical..."
For more information see Spills Technology Databases; Databases & Software or the Environmental Technology Centre

Chemical Kinetics

Chemical Kinetics Related Centers

FOR CHEMICAL KINETICS DATABASES, CALCULATORS & APPLETS SEE CHEMISTRY CENTER: KINETICS & CHEMICAL KINETICS

FOR THERMODYNAMICS DATABASES, CALCULATORS & APPLETS SEE CHEMISTRY CENTER: THERMODYNAMICS

An example of a Chemical Kinetics Database

CHEMICAL KINETICS DATABASE - National Institute of Standards and Technology (NIST) Multimedia Chemical Kinetics Database (Text & Images).
Chemical Kinetics Database
"...includes essentially all reported kinetics results for thermal gas-phase chemical reactions. The database is designed to be searched for kinetics data based on the specific reactants involved, for reactions resulting in specified products, for all the reactions of a particular species, or for various combinations of these..."
Chemical Kinetics Database
"...contains in excess of 38,000 separate reaction records for over 11,700 distinct reactant pairs..."
For more information see NIST Online Scientific Databases or the National Institute of Standards and Technology (NIST)

Chemical-Material Compatibility

CHEMICAL RESISTANCE DATABASE: CHEMICAL-MATERIAL COMPATIBILITY DATABASE - Cole-Parmer Instrument Company Multimedia Chemical Resistance Database: Chemical-Material Compatibility Database (Text & Images).
Chemical-Material Compatibility Database
Select a Material;
Select a Chemical which interacts with it;
Results will give you a Compatibility Level
"...A = Excellent;
B = Good, Minor Effect, slight corrosionor discoloration;
C = Fair, Moderate Effect, not recommended for continuous use;
D = Severe Effect, not recommended for ANY use..."

For more information see Technical Information - Chemical Resistance or the Cole-Parmer Instrument Company

Chemical Structures

CHEMIDPLUS & CHEMIDPLUS ADVANCED - Specialized Information Services (SIS) Division, National Library of Medicine (NLM) Multimedia Chemical Structures Database (Text, Images & 3D Modeling).
ChemIDplus Database contains:
"...over 380,000 chemicals, synonyms, structures, regulatory list information, and links to other databases..."
The "ChemIDplus Advanced" Database additionaly contains
"...Substance Identification;
Toxicity;
Physical Properties;
Locator Codes;
Structure; etc..."
For more information see Chemical Information; Specialized Information Services (SIS) Division or the National Library of Medicine (NLM)

OSIRIS PROPERTY EXPLORER - B. Bart & R. Müller, Switzerland Multimedia Chemical Structures Database (Text, Images & 3D Modeling).
Available in English & German/Deutsch.
OSIRIS Property Explorer
"...lets you draw chemical structures and calculates on-the-fly various drug-relevant properties whenever a structure is valid. Prediction results are valued and color coded..."
Examples of Specific information about individual properties include
"..Toxicity Risk Assessment;
cLogP Prediction;
Solubility Prediction;
Molecular Weights;
Fragment-based Drug-Likeness Prediction;
Overall Drug-Likeness Score, etc..."
For more information see Organic-Chemistry.org or Organische-chemie.ch

Chemical Warfare Agents

CHEMICAL WARFARE AGENTS - Noblis Multimedia Chemical Warfare Databases, Lectures, Lessons, etc. (Text & Images).
Examples of "Chemical Warfare" Subject Categories & Subcategories inlcude
"...Chemistry of Lethal Chemical Warfare (CW) Agents
Binary Chemical Weapons;
Chemistry of Other Lethal Chemical Agents;
Chemistry of GA (Tabun);
Chemistry of GB (Sarin);
Chemistry of GD (Soman);
Chemistry of H (Mustard);
Chemistry of L (Lewisite);
Chemistry of VX;
Chlorobezene;
Flame & Smoke Munitions; etc.
Chemistry of Other Military Chemical Compounds;
Toxicity and Effects of Lethal Chemical Warfare Agents;
Chemical Dissemination; etc..."
For more information see National Security & Intelligence or Noblis

CHEMICAL AGENTS - Centers for Disease Control and Prevention (CDC) Multimedia Chemical Agents Lectures, Lessons, etc. (Text & Images).
Examples of "Chemical Agents" Subject Categories & Subcategories include
Case Definitions for Chemical Poisoning;
Toxic Syndrome Descriptions for Chemical Agents;
Toxicological Profiles for Chemical Agents;
Medical Management Guidelines for Chemical Agent;
Examples of "Chemical Agents" include
"...Adamsite;
Arsenic;
Biotoxins;
Blister Agents/Vesicants;
Blood Agents;
Choking/lung/pulmonary Agents;
Hydrogen cyanide (AC);
Incapacitating Agents;
Mustard gas;
Ricin;
Riot Control Agents;
Sarin (GB); VX; etc..."

For more information see CDC Emergency Preparedness and Response or the CDC

Chiral Separation & Chiral HPLC Applications

CHIRAL HPLC APPLICATIONS ONLINE - Regis Technologies, Inc. Multimedia Chiral HPLC Applications Database (Text & Images).
Chiral HPLC Applications Database
"...contains over 400 Chiral HPLC chromatograms and their conditions..."
For more information see Chiral Chromatography; Chromatography or Regis Technologies, Inc.

Controlled Substances

CONTROLLED SUBSTANCE SCHEDULE - Diversion Control Program, Drug Enforcement Agency (DEA), Department of Justice Multimedia Controlled Substances Database (Text & Images).
Controlled Substances Database
"...describes the basic or parent chemical and do not describe the salts, isomers and salts of isomers, esters, ethers and derivatives which may be controlled substances..."
For more information see Controlled Substance Home Page or the Diversion Control Program

Crystal Lattice Structure

Crystal Lattice Structure Related Centers

FOR MORE DATABASES, CALCULATORS & JAVA APPLETS SEE THE CALCULATORS CENTER: CHEMISTRY - CRYSTALLOGRAPHY

Examples of a Crystal Lattice Structure Databases

BILBAO CRYSTALLOGRAPHIC SERVER - Laboratorio de Materiales (LAMA), Universidad del País Vasco (EPV), Spain Multimedia Crystallographic Databases (Text & Images).
Examples of "Bilcao Crystallographic Server" Subject Categories include
"...Space Groups Retrieval Tools;
Group - Subgroup Relations of Space Groups;
Representation Theory Applications;
Solid State Theory Applications;
Subperiodic Groups: Layer, Rod and Frieze Groups Retrieval Tools;
ICSDB (Inconmensurate Crystal Structure Database); etc..."
For more information see the Laboratorio de Materiales

CRYSTAL LATTICE STRUCTURE - Center for Computational Materials Science, Materials Science and Technology Division, Naval Research Laboratory (NRL) Multimedia Crystal Lattice Structure Database (Text & Images). VERY VERY VERY...EXTENSIVE.
Crystal Lattice Structure Database
"...offers a concise index of common crystal lattice structures..."
For more information see the Center for Computational Materials Science or the Naval Research Laboratory (NRL)

Drugs

Drug Related Centers

FOR CASES, COURSES & DATABASES SEE THE PHARMACY, PHARMACOLOGY & TOXICOLOGY CENTER

FOR DRUG & MEDICINE DATABASES SEE THE PHARMACY, PHARMACOLOGY & TOXICOLOGY CENTER: PRESCRIPTION, OTC, VITAMIN, HERBAL & MEDICINAL PLANTS

Electrochemical Data Analysis

FOR ELECTROCHEMICAL COURSES & DATABASES SEE THE CHEMISTRY CENTER: ELECTROCHEMISTRY

Enzyme-Catalyzed Reactions

THERMODYNAMICS OF ENZYME-CATALYZED REACTIONS DATABASE - R.N. Goldberg, Y.B. Tewari, & M. Tung, Biocatalysis Program, Biospectroscopy Group, Biochemical Science Division, National Institute of Standards and Technology (NIST) Multimedia Thermodynamics of Enzyme-Catalyzed Reactions Database (Text & Images).
Thermodynamics of Enzyme-Catalyzed Reactions
"...play an important role in the prediction of the extent of reaction and the position of equilibrium for any process in which these reactions occur..."
"...The data presented herein is limited to direct equilibrium and calorimetric measurements performed on these reactions under in vitro conditions. This is the principal thermodynamic information that is needed to determine the position of equilibrium of a given reaction..."
Examples of "Enzyme Catalyzed Reactions" using predefined values include
"...Reactant;
Buffer;
Enzyme;
EC-Number;
Method;
pH;
Cofactor;
Evaluation; etc..."
For more information see the Biochemical Science Division; Thermophysical and Thermochemical; NIST Online Scientific Databases or the National Institute of Standards and Technology (NIST)

Explosion Hazards - Chemicals, etc.

PHYSICAL HAZARD DATABASE FOR CHEMICALS & EXPLOSION HAZARD DATABASE FOR ENERGETIC MATERIALS - Department of Physicsl Chemistry, National Institute Of Materials and Chemical Research (NIMC), National Institute of Advanced Industrial Science and Technology (AIST), Japan Multimedia Explosion Hazard Database (Text & Images).
Available in English & Japanese.
Physical Hazard Database for Chemicals - Explosion Hazard Database
"...includes explosion hazard test data for energetic materials obtained at laboratories of the NIMC (National Institute of Materials and Chemical Research) in JAPAN..."
For more information see National Institute Of Materials and Chemical Research (NIMC); Research Information Data Base or the National Institute of Advanced Industrial Science and Technology (AIST)

GAS EXPLOSIONS - Department of Physicsl Chemistry, National Institute Of Materials and Chemical Research (NIMC), National Institute of Advanced Industrial Science and Technology (AIST), Japan Multimedia Gas Explosions Database (Text & Images). In English & Japanese.
Gas Explosion Database
"...contains the systematically edited data for explosion hazards of gaseous materials; edited data consist of both original ones of NIMC and common ones..."
Gas Explosion Hazards OUTPUT Values for each Chemical includes
Chemical Formula;
CAS;
NIOSH;
Molecular Weight;
Specific Gravity;
Boiling Point;
Evapolation Heat;
Heat of Combustion;
Stoichiometric Mixture;
Explosion Limit in Air Mixture;
Ignition Temperature;
Flashing Temperature;
Maximum Burning Velocity;
Adiabatic Flame Temperature in Stoichiometric Mixture;
Ignition Energy of Stoichiometric Mixture;
Minimum Ignition Energy;
Quenching Distance of Stoichiometric Mixture;
Minimum Quenching Distance;
Relative Detonation Hazard;
TLV-TWA;
Mixing Hazard;
Pyrolysate Gas; etc..."
For more information see National Institute Of Materials and Chemical Research (NIMC); Research Information Data Base or the National Institute of Advanced Industrial Science and Technology (AIST)

IGNITABLE LIQUIDS REFERENCE COLLECTION (ILRC) - National Center of Forensic Science, A program of the National Institute of Justice hosted by the University of Central Florida Multimedia Ignitable Liquids Reference Database (Text & Images).
Ignitable Liquids Reference Collection
"...database allows multiple ignitable liquid classification criteria to be searched simultaneously. This enables the analyst to quickly search the database of over 400 ignitable liquids..."
Ignitable Liquids Reference Collection
"...is a compilation of reference materials used by forensic analysts to conduct fire debris analysis. The ILRC consists of a comprehensive set of ignitable liquids and accompanying characterization data used in the analysis of fire debris samples in accordance with the American Society for Testing and Materials (ASTM) E-1618 standard test methods..."
For more information see the National Center for Forensic Science

Fluorine

FLUORINE COMPOUNDS DATABASE - Research Institute for Innovation in Sustainable Chemistry (ISC), National Institute of Advanced Industrial Science and Technology (AIST), Japan Multimedia Fluorine Database (Text & Images).
Available in English & Japanese.
Fluorine Compounds Database (FCD)
"...provides the physical properties, toxicity, NMR and IR spectra, vapor-pressure, environmental properties, and flammability data for:
Hydrofluoroethers (HFEs);
Hydrofluoroalcohols (HFALs);
Hydrofluoroketones (HFKs);
Hydrofluorocarbons (HFCs), etc..."

For more information see Research Information Data Base or the National Institute of Advanced Industrial Science and Technology

Gas

FOR GAS MIXTURES, DYNAMICS, EXPLOSIONS, IGNITION, ETC. DATABASES, COURSES, CALCULATORS, APPLETS, ETC. SEE THE CALCULATOR CENTER - CHEMISTRY: GAS

Geochemical

FOR GEOCHEMICAL DATABASES, COURSES, CALCULATORS, APPLETS, SIMULATIONS, ETC. SEE GEOCHEMISTRY

Hazardous Chemicals

FOR HAZARDUS CHEMICAL DATABASES SEE THE PUBLIC HEALTH CENTER: HAZARDUS SUBSTANCES & TOXIC MATERIALS

FOR TOXICOLGY & CLINICAL TOXICOLOGY SEE THE PHARMACY CENTER: TOXICOLOGY

Some examples of Hazardous Chemicals Databases

CERCLA/EPCRA REPORTABLE QUANTITIES: RQ CALCULATOR - J. DiCerbo, A. Leslie, K. Erskine & F. Baes, Environmental Policy and Guidance, RCRA/CERCLA Division (EH-413), Department of Energy VERY VERY EXTENSIVE.
CERCLA/EPCRA Reportable Quantities RQ Calculator
"...simplifies the calculation of whether a release exceeds a chemical's reportable quantity. The program will calculate the amount of the regulated substance released, compare the resulting value to the chemical's RQ, and advise the user as to whether or not a notification must be made..."
Reportable Quantities Calculator INPUT Values include:
"...Substance released; Evaluate a Release;
Find the RQ for a Hazardous or Extremely Hazardous Substance;
Who to Contact and DOE Guidance..."
Reportable Quantities Calculator also includes:
"...CERCLA: Comprehensive Environmental Response, Compensation, and Liability Act;
EPCRA: Emergency Planning and Community Right-to-Know Act; etc..."
For more information see DOE Environmental Policy & Guidance or the DOE Office of Environmental, Safety and Health

CHEMICAL ANALYTICAL METHODS: INDEX OF SAMPLING AND ANALYTICAL METHODS - OSHA Technical, OSHA, U.S. Department of Labor Multimedia Chemical Analytical Methods: Index of Sampling and Analytical Methods (Text & Images).
Chemical Analytical Methods: Index of Sampling and Analytical Methods
"...An alphabetical list of chemicals that have either a validated or partially validated OSHA method. Some chemicals may be listed by their common synonym..."
For more information see Sampling and Analytical Methods or OSHA

HAZARDOUS CHEMICAL DATABASE - J.K. Hardy, Department of Chemistry, Buchtel College of Arts and Sciences, University of Akron Multimedia Hazardous Chemical Database (Text & Images).
Hazardous Chemical Database
"...will allow the user to retreive information for any of over 1300 hazardous chemicals based on a keyword search..."
For more information see The Virtual Classroom; HORDENET; James K. Hardy's Home Page or the Department of Chemistry

HAZ-MAP - Specialized Information Services (SIS) Division, National Library of Medicine (NLM) Multimedia Occupational Health Exposure to Chemicals & Biologicals Database (Text & Images).
Occupational Health Exposure to Chemicals & Biologicals Database (HAZ-MAP) is
"...designed for health and safety professionals and for consumers seeking information about the health effects of exposure to chemicals and biologicals at work. Haz-Map links jobs and hazardous tasks with occupational diseases and their symptoms..."
For more information see Environmental Health and Toxicology; Specialized Information Services (SIS) Division or the National Library of Medicine (NLM)

NIOSH/OSHA/DOE HEALTH GUIDELINES - OSHA Technical, OSHA, U.S. Department of Labor Multimedia Chemical Health Guidelines - Chemical Health Database (Text & Images).
NIOSH/OSHA/DOE Health Guidelines
"...summarize pertinent information about chemicals for workers and employers as well as for physicians, industrial hygienists, and other occupational safety and health professionals who may need such information to conduct effective occupational safety and health programs..."
Examples of Chemicals, Dust, etc. within the "NIOSH/OSHA/DOE Health Database" include
"...Aluminum;
Arsenic;
Chlorine Trifluoride;
Chromium II;
Coal Dust;
Diazomethane;
Dimethylamine;
Ethanolamine;
Ethyl Butyl Ketone;
Formic Acid;
Halothane;
Hydrogen Bromide;
Mercury Vapor;
Oil Mist, Mineral Oil;
Tetramethyl Lead;
Thioglycolic Acid;
Uranium & Insoluble Compounds;
Vinylidene Chloride;
Welding Fumes;
Wood Dust; etc..."
For more information see Subject Index or OSHA

Hetero Compounds - Hetero Components

Hetero Compounds Databases

HIC-UP: HETERO COMPOUNDS (CHEMSCAPE CHIME PLUG-IN) - G.J. Kleywegt, Hetero-compound Information Centre - Uppsala, Department of Molecular Biology, Uppsala Universitet (University), Sweden Multimedia Hetero Compounds Database (Text & Images).
Hetero Compounds Database includes over "3,500" Hetero Compounds.
Hetero-compound Information Centre - Uppsala,
"...a freely-accessible resource for structural biologists dealing with hetero-compounds ("small molecules")..."
For more information see Uppsala Universitet

Hetero Components Databases

JENA LIBRARY HETERO COMPONENTS DATABASE - Institute of Molecular Biotechnology, Jena, Germany Multimedia Hetero Components Database (Text & Images).
Hetero Components Database
"...provides information on hetero components included in three-dimensional biopolymer structures deposited at the Protein Data Bank (PDB) and the Nucleic Acid Database (NDB)..."
For more information see the IMB Image Library of Biological Macromolecules or the Institute of Molecular Biotechnology

Lipids

LIPID BANK - The Japanese Conference on The Biochemistry of Lipids, the International Medical Center of Japan and the Japan Science and Technology Agency, Japan Multimedia Lipids Database (Text & Images).
Lipid Bank Lipids Database includes over "7,000" Lipids.
Each Lipid within the "Lipid Bank" Database includes
"...Data Number;
Name;
Common Name;
Symbol;
Formula;
Structure;
Biological Activity;
Melting Point;
Boiling Point;
Refractive Index;
Optical Rotation;
Density;
Solubility;
UV, IR, NMR, Mass & other Spectra;
Chromatogram Data; etc..."
For more information see the International Medical Center of Japan

Liquid Crystals

LIQCRYST ONLINE - Institut für Organische Chemie, Universität Hamburg, Hamburg, Bundesrepublik Deutschland (Germany) Multimedia Liquid Crystal Structures Database (Text, Images & 3D Modeling).
Available in English & German/Deutsch.
LiqCryst Online
"...offers free access to the structures and the LC Registration numbers of more than 76000 compounds. Further, about 5000 compounds can be displayed with the full set of data..."
LiqCryst Online also includes
"...Handbook of Liquid Crystals;
Carbohydrate Liquid Crystals; etc..."

Macromolecule Crystallization

BIOLOGICAL MACROMOLECULE CRYSTALLIZATION DATABASE - G. Gilliland, Center for Advanced Research in Biotechnology (CARB), NIST Multimedia Biological Macromolecule Crystallization Database (Text & Images).
Biological Macromolecule Crystallization Database (BMCD)
"...contains crystal data and the crystallization conditions, which have been compiled from literature. The current version of the BMCD includes 5247 crystal entries from macromolecules for which diffraction quality crystals have been obtained..."
For more information see the NIST Online Scientific Databases or the National Institute of Standards and Technology (NIST)

Macromolecules & Molecular Modeling & Structures

FIRSTGLANCE IN JMOL - MACROMOLECULAR VISUALIZATION - Eric Martz (Department of Microbiology, University of Massachusetts, Amherst, Massachusetts); and Philip E. Bourne (The Skaggs School of Pharmacy, University of California, San Diego (UCSD) Multimedia Macromolecular Visualization - FirstGlance in JMOL (Text, Images & 3D Modeling).
FirstGlance in Jmol
"...is the easiest way to look at the 3D structures of proteins, DNA, RNA, and their complexes. It works within a web browser, and was designed to enable the readers of scientific journals to see the main features of newly published 3D models in a few clicks, without installing anything, and in all popular web browsers and computer platforms..."
For more information see Eric Martz's Home Page or Philip E. Bourne's Home Page

PDB - PROTEIN DATA BANK - Research Collaboratory for Structural Bioinformatics (RCSB) Multimedia Biological Macromolecular Structure Database (Text, Images & 3D Modeling).
RCSB PDB - Protein Data Bank
"...provides a variety of tools and resources for studying the structures of biological macromolecules and their relationships to sequence, function, and disease..."
For more information see Research Collaboratory for Structural Bioinformatics (RCSB)

PDBsum - European Bioinformatics Institute, Wellcome Trust Genome Campus, Cambridge, U.K. Multimedia Proteins & Nucleic Acids 3D Stuctures Database (Text, Images & 3D Modeling).
PDBsum
"...provides an at-a-glance overview of every macromolecular structure deposited in the Protein Data Bank (PDB), giving schematic diagrams of the molecules in each structure and of the interactions between them..."
For more information see the European Bioinformatics Institute

JENA LIBRARY OF BIOLOGICAL MACROMOLECULES - Institute of Molecular Biotechnology, Jena, Germany Multimedia Biological Macromolecules Stuctures Database (Text & Images).
Jena Library of Biological Macromolecules (JenaLib)
"...is aimed at a better dissemination of information on three-dimensional biopolymer structures with an emphasis on visualization and analysis...In addition, basic information on the architecture of biopolymer structures is available..."
For more information see Institute of Molecular Biotechnology

MOLECULAR MODELING DATABASE (MMDB); PUBVAST; PUBCHEM & CONSERVED DOMAIN DATABASE (CDD) - National Center for Biotechnology Information, National Library of Medicine, NIH Multimedia Molecular Databases (Text, Images & 3D Modeling).
Molecular Modelling DataBase (MMDB)
"...a database of macromolecular 3D structures, as well as tools for their visualization and comparative analysis. MMDB, the Molecular Modelling DataBase, contains experimentally determined biopolymer structures obtained from the Protein Data Bank (PDB)..."
"...MMDB contains over 40,000 structures and is linked to the rest of the NCBI databases, including sequences, bibliographic citations, taxonomic classifications, and sequence and structure neighbors..."
PubVast
"...a database of structure-structure alignments. Each protein chain and 3D domain from MMDB is compared with all the others using the VAST (Vector Alignment Search Tool) algorithm. Lists of VAST neighbors are available via links on the MMDB Structure Summary pages, and structural superpositions may be displayed with the visualization tool Cn3D..."
PubChem
"...a database of small molecules, which provides information on their biological activities..."
Conserved Domain Database (CDD)
"...a protein annotation resource, which consists of a collection of well-annotated multiple sequence alignment models for ancient domains and full-length proteins. These are available as position-specific score matrices (PSSMs), for the rapid identification of conserved domains in protein sequences..."
Entrez/MMDB

For more information see the National Center for Biotechnology Information

MOLECULAR STRUCTURES OF NATURAL COMPOUNDS - Stefan Immel, Clemens-Schöpf-Institut für Organische Chemie und Biochemie - Clemens-Schöpf-Institut for Organic Chemistry and Biochemistry, Technische Universität Darmstadt, Germany Multimedia Molecular Structures of Natural Compounds Course & Database (Text, Images, Animations & & 3D Modeling)
Examples of "Molecular Structures of Natural Compounds" Sections include
"...Organic Chemistry (OC) Animations;
Organic Chemistry (OC) Structures;
Organic Chemistry (OC) Chirality;
Organic Chemistry (OC) Symmetry;
IR Spektra Simulation;
Atomic Orbitals;
Hybrid Orbitals;
Natural Compounds;
Molecular Orbitals (LCAO);
Molecular Orbitals (π-MOs);
Solid State Structures; etc..."
Examples of "Molecular Structures of Natural Compounds (Classics in Spectroscopy)" Lectures include
"...Reactions;
Hydrocarbons;
Chirality;
Symmetry; etc..."
For more information see Stefan Immel's Home Page or the Clemens-Schöpf-Institut für Organische Chemie und Biochemie - Clemens-Schöpf-Institut for Organic Chemistry and Biochemistry

DIATOMIC MOLECULE SPECTRUM SIMULATION - C. Western, Laser Chemistry, Spectroscopy and Dynamics Group, School of Chemistry, University of Bristol, U.K.
Diatomic Molecule Spectrum Calculator INPUT Values include:
"...Rank of Transition; Maximum J; Temperature; Frequency Range; Band Origin;
Upper State (Singlet, Doublet, Triplet, Quartet, etc.); (Signa+, Signa-, Pi, Delta, etc.);
Lower State (Singlet, Doublet, Triplet, Quartet, etc.); (Signa+, Signa-, Pi, Delta, etc.);
For more information see Spectroscopy of Transient Species or Colin Western's Home Page

Examples of other Databases include

Plot Asymmetric Top Energy Levels

Plot Asymmetric Top Energy Levels - Print

INTERACTIVE 2D TO 3D MOLECULAR CONVERTER - MolSoft L.L.C. Multimedia 2D to 3D Molecular Converter Database (Text, Images & 3D Modeling).
Interactive 2D to 3D Molecular Converter
"...ICM 2D to 3D converter convertion functionality allows construction of icm molecular objects from smiles-strings and creates optimized 3D structures using MMFF atom type assignment and force-field optimization..."
For more information see MolSoft L.L.C.

MOLECULAR DATABASE - Reciprocal Net Multimedia Molecular Database (Text, Images & 3D Modeling). VERY VERY VERY...EXTENSIVE.
The Reciprocal Net
"...is a distributed database used by research crystallographers to store information about molecular structures; much of the data is available to the general public..."

MOLECULAR DATABASE WITHOUT TRANSITION ELEMENTS/BANQUE DE MOLÉCULES ET D'IONS NE CONTENANT PAS D'ÉLÉMENTS DE TRANSITION (CHIME PLUG-IN) - G. Dupuis, Lycée Faidherbe de LILLE, France Multimedia Molecular Database Without Transition Elements (Text, Images & 3D Modeling).
Available in French/Français & some English.
Molecular Database Without Transition Elements
"...contains about sixty files in .pdb format that describe the geometric characteristics of simple inorganic molecules..."
For more information see Chimie Generale & Organique; Les COURS en LIGNE des PROFESSEURS

MOLECULAR MODELS DATABASE - D. Woodcock, Professor Emeritus, UBC (Okanagan), B.C., Canada Multimedia Molecular Models Database (Text, Images & 3D Modeling). For more information see the Dave Woodcock's Home Page

MOLECULAR STRUCTURE CALCULATIONS - P.J. Schupf, Computational Chemistry Lab, Department of Chemistry, Colby College, Waterville, Maine Multimedia Molecular Structure Database (Text & Images).
Molecular Structure Calculator
"...will allow you to calculate molecular properties such as bond lengths, angles, atomic charges, the dipole moment, bond orders, and molecular orbital energies..."
For more information see Department of Chemistry

NMRSHIFTDB - Hosted by the: Cologne University Bioinformatics Center; Sponsored by: Max Planck Institute of Chemical Ecology; Deutsche Forschungsgemeinschaft (German Research Foundation) & Advanced Chemistry Development, Inc., (ACD/Labs) Multimedia Organic Structures Database (Text, Images & 3D Modeling).
NMRShiftDB
"...is a NMR database (web database) for organic structures and their nuclear magnetic resonance (nmr) spectra. It allows for spectrum prediction (13C, 1H and other nuclei) as well as for searching spectra, structures and other properties..."
NMRShiftDB includes over "19,000" structures and over "23,000" spectra..."

OSIRIS PROPERTY EXPLORER - B. Bart & R. Müller, Switzerland Multimedia Chemical Structures Database (Text, Images & 3D Modeling).
Available in English & German/Deutsch.
OSIRIS Property Explorer
"...lets you draw chemical structures and calculates on-the-fly various drug-relevant properties whenever a structure is valid. Prediction results are valued and color coded..."
Examples of Specific information about individual properties include
"..Toxicity Risk Assessment;
cLogP Prediction;
Solubility Prediction;
Molecular Weights;
Fragment-based Drug-Likeness Prediction;
Overall Drug-Likeness Score, etc..."
For more information see Organic-Chemistry.org or Organische-chemie.ch

PROFUNC - R. Laskowski, European Bioinformatics Institute, Wellcome Trust Genome Campus, Cambridge, U.K. Multimedia Proteins 3D Stuctures Database (Text, Images & 3D Modeling).
ProFunc server
"...is to help identify the likely biochemical function of a protein from its three-dimensional structure. It uses a series of methods, including fold matching, residue conservation,..."
For more information see Roman Laskowski's Home Page or the European Bioinformatics Institute

THE DUNDEE PRODRG SERVER - D. van Aalten, Department of Biochemistry, University of Dundee, Dundee, Scotland, U.K. Multimedia Molecular Topologies for X-ray Refinement, MD Drug Design, Docking Database (Text, Images & 3D Modeling).
Dundee Prodrg Server
"...will convert coordinates for small molecules in PDB format to the following topology formats: GROMOS, GROMACS, WHAT IF, CNS, O, SHELX, HEX and MOL2. In addition, coordinates for hydrogen atoms are generated..."
For more information see Biocrystallomputing at the University of Dundee

Molecules of the Week/Month

MOLECULE OF THE WEEK - American Chemical Society Multimedia Molecular Database (Text & Images). For more information see the American Chemical Society

MOLECULES OF THE MONTH - P. May, School of Chemistry, University of Bristol, U.K. Multimedia Molecular Database (Text & Images). For more information see School of Chemistry

Indexes for Molecular Visualization Resources

MOLECULAR VISUALIZATION RESOURCES (JMOL) - Eric Martz, Department of Microbiology, University of Massachusetts, Amherst, Massachusetts Multimedia Molecular Visualization Resources Database (Text, Images & 3D Modeling). For more information see Eric Martz's Home Page or the Department of Microbiology

Molecular Spectroscopic Data Spectra Analysis

FOR MORE SPECTROSCOPY COURSES, DATABASES, CALCULATORS, ETC. SEE THE CHEMISTRY CENTER: SPECTROSCOPY

Molecular Spectroscopic Databases

BIOLOGICAL MAGNETIC RESONANCE DATA BANK (BMRB) - Department of Biochemistry, University of Wisconsin, Madison, Wisconsin Multimedia NMR Spectroscopic Database (Text & Images).
Biological Magnetic Resonance Data Bank is a
"...Repository for Data from NMR Spectroscopy on Proteins, Peptides, and Nucleic Acids..."
Examples of "Biological Magnetic Resonance Data" Categories & Subcategories include
Macromolecular types
"...1H Chemical Shifts;
13C Chemical Shifts;
15N Chemical Shifts;
31P Chemical Shifts;
Coupling Constants;
Dipolar Couplings;
Heteronuclear NOE Values;
H-Exchange Rates; etc..."
NMR Spectral Parameters;
Kinetics;
Thermodynamics;
Restraints;
Structure;
Time-domain sets;
Solid-state NMR; etc..."
For more information see the Department of Biochemistry

COMPUTED SPECTRAL DATA 3D-VISUALIZAION (COMSPEC 3D) - F. Oellien & Wolf-D. Ihlenfeldt, The J. Gasteiger Research Group, Computer-Chemie-Centrum and Institut für Organische Chemie (Institute for Organic Chemistry), Universität Erlangen-Nürnberg, Erlangen, Bundesrepublik Deutschland (Germany) Multimedia Database (Text & Images).
Computed Spectral Data 3D-Visualization (ComSpec3D)
"...is an online service for the calculation and visualization of Infrared and Raman spectra and their corresponding normal modes..."
"...All data related to the IR and raman spectra like frequencies and normal modes are based on quantum-mechanical calculations performed with the semi-empircal programm VAMP (PM3 method)..."
For more information see Services; Computer-Chemie-Centrum (Computer Chemistry Center) or the Institut für Organische Chemie (Institute for Organic Chemistry)

DIATOMIC CALCULATIONS: EQUATIONS AND UNDERPINNING THEORY - J.T. Hougen, Atomic Energy Levels Data Center and Data Center on Atomic Transition Probabilities and Line Shapes, NIST
The Calculation of Rotational Energy Levels and Rotational Line Intensities in Diatomic Molecules
"...Procedures are described, in this pedagogical monograph, for making quantum mechanical calculations of rotational energy levels and rotational line intensities in diatomic molecules..."
For more information see Molecular Spectroscopic Data; NIST Physics Laboratory Physical Reference Data or the National Institute of Standards and Technology (NIST)

SPECTRAL DATA BASE SYSTEM FOR ORGANIC COMPOUNDS (SDBS) - National Institute of Advanced Industrial Science and Technology (AIST), Japan Multimedia Spectral Database for Organic Compounds Database (Text & Images).
Available in English & Japanese.
Spectral Database for Organic Compounds Database
"...is an integrated spectral database system for organic compounds, which includes 6 different types of spectra under a directory of the compounds. The six spectra are as follows
Electron Impact Mass spectrum (EI-MS);
Fourier Transform Infrared Spectrum (FT-IR);
¹H nuclear magnetic resonance (NMR) spectrum;
¹³C NMR Spectrum;
Laser Raman Spectrum;
Electron Spin Resonance (ESR) Spectrum..."

Spectral Database for Organic Compounds Database INPUT Values include:
Search by
"...Compound Name;
Molecular Formula;
Molecular Weight;
CAS Registry Number;
SDBS Number; etc..."

For more information see Research Information Data Base or the National Institute of Advanced Industrial Science and Technology (AIST)

IR SPECTRA SIMULATION (TELESPEC) - J. Schuur, P. Selzer & M.C. Hemmer, The J. Gasteiger Research Group, Computer-Chemie-Centrum and Institut für Organische Chemie (Institute for Organic Chemistry), Universität Erlangen-Nürnberg, Erlangen, Bundesrepublik Deutschland (Germany) Multimedia Infrared Spectra Database (Text & Images).
IR Spectra Simulation (TeleSpec)
"...provides a tool for the simulation of infrared spectra, especially for compounds whose spectra are not available in any database..."
For more information see Services; Computer-Chemie-Centrum (Computer Chemistry Center) or the Institut für Organische Chemie (Institute for Organic Chemistry)

FREQUENCIES FOR OBSERVED INTERSTELLAR MOLECULAR MICROWAVE TRANSITIONS - Atomic Energy Levels Data Center and Data Center on Atomic Transition Probabilities and Line Shapes, NIST Multimedia NIST Recommended Rest Frequencies for Observed Interstellar Molecular Microwave Transitions (Text & Images).
NIST Recommended Rest Frequencies for Observed Interstellar Molecular Microwave Transitions Database
"...provides a current source of radio-astronomical molecular line observations, and improves the accuracy for many previously tabulated transition frequencies, important for determining physical properties of the molecular clouds investigated..."
For more information see Molecular Spectroscopic Data; NIST Physics Laboratory Physical Reference Data or the National Institute of Standards and Technology (NIST)

MOLECULAR SPECTRAL DATABASE: DIATOMIC, TRIATOMIC & HYDROCARBON SPECTRAL DATABASES - National Institute of Standards and Technology (NIST) Multimedia Molecular Spectral Databases (Text & Images).
Molecular Spectral Databases include the
"...Diatomic Spectral Database; Triatomic Spectral Database & the Hydrocarbon Spectral Database..."
"...Each of the databases covers primarily the microwave region with some data available for the radio frequency region..."
"...Rotational spectral lines for 121 diatomic molecules, 55 triatomic molecules, and 91 hydrocarbon molecules have been tabulated. The isotopic molecular species, assigned quantum numbers, observed frequency, estimated measurement uncertainty, and reference are given..."
For more information see the NIST Physics Laboratory Physical Reference Data or the National Institute of Standards and Technology (NIST)

NMRSHIFTDB - Hosted by the: Cologne University Bioinformatics Center; Sponsored by: Max Planck Institute of Chemical Ecology; Deutsche Forschungsgemeinschaft (German Research Foundation) & Advanced Chemistry Development, Inc., (ACD/Labs) Multimedia Organic Structures Database (Text, Images & 3D Modeling).
NMRShiftDB
"...is a NMR database (web database) for organic structures and their nuclear magnetic resonance (nmr) spectra. It allows for spectrum prediction (13C, 1H and other nuclei) as well as for searching spectra, structures and other properties..."
NMRShiftDB includes over "19,000" structures and over "23,000" spectra..."

RAMAN SPECTRA DATABASE OF MINERALS AND INORGANIC MATERIALS (RASMIN) - National Institute of Advanced Industrial Science and Technology (AIST), Japan Multimedia Raman Spectra Database of Minerals and Inorganic Materials (Text & Images). VERY VERY VERY...EXTENSIVE.
Available in English & Japanese.
Raman Spectra Database of Minerals and Inorganic Materials
"...Raman spectroscopy can offer valuable information on the physics and the chemistry of materials, such as phase transition, lattice dynamics, chemical reaction, identification, and more..."
Raman Spectra Database of Minerals and Inorganic Materials Database includes:
"... spectrum images in PDF format, wavenumber-intensity data in ASCII text, and mineral photos in JPEG format, etc..."
For more information see Research Information Data Base or the National Institute of Advanced Industrial Science and Technology

SPECTRA LIBRARY - AVS Science and Technology Society and Hosted by the American Intitute of Physics (AIP) For more information see the AVS Reference Guide; American Intitute of Physics or the AVS Science and Technology Society

WAVENUMBER CALIBRATION TABLES FROM HETERODYNE FREQUENCY MEASUREMENTS - G. Maki and Joseph S. Wells, National Institute of Standards and Technology (NIST) Multimedia Wavenumber Calibration Tables from Heterodyne Frequency Measurement Database (Text & Images).
Wavenumber Tables for Calibration of Infrared Spectrometers
"...is an atlas of molecular spectra and associated tables of wavenumbers from heterodyne frequency measurements for the calibration of infrared spectrometers. Many of the calibration tables have improved uncertainties due to recent contributions of workers who have made new sub-Doppler frequency measurements..."
For more information see High-Accuracy Molecular (Spectroscopy) Wavelengths; Optical Frequency Measurements Group; Time & Frequency Division or the National Institute of Standards and Technology (NIST)

X-RAY PHOTOELECTRON SPECTROSCOPY (XPS) DATABASE - C.D. Wagner, A.V. Naumkin, A. Kraut-Vass, J.W. Allison, C.J. Powell, J.R. Rumble Jr., National Institute of Standards and Technology (NIST) Multimedia NIST X-ray Photoelectron Spectroscopy Database (Text & Images).
NIST X-ray Photoelectron Spectroscopy Database
"...contains over 22,000 line positions, chemical shifts, doublet splittings, and energy separations of photoelectron and Auger-electron lines..."
For more information see NIST Standard Reference Data Web Server; NIST Online Scientific Databases or the National Institute of Standards and Technology (NIST)

NMR Solvents

NMR SOLVENTS - Steffen's Science & Fun, Germany Multimedia NMR Solvents Database (Text & Images). Available in English & German/Deutsch.
NMR Solvents Database includes:
NMR Data
"...Chemical Shift; Coupling Constants; etc..."
Physical Data
"...Molecular Weight; Density; Melting Point; Boiling Point;
Inflammation Temperature; Refraction Index; Dynamic Viscosity;
Magnetic Suszeptibility; Dielectrical Constant; Dipole Momentum;
Polarity; Donor Strength..."

For more information see Steffen's Science & Fun

Oil, Crude Oil, Fuel & Lubricants

LUBRICANTS DATABASE - Royal Dutch/Shell Group Multimedia Lubricant Databases (Text & Images). VERY VERY VERY...EXTENSIVE.
Lubricant Recommendations Database includes Lubricant Recommendations for:
Transport Lubricants
"...Bus & Coach; Construction; Agriculture; Railroad; Mining, Quarry & Cement; etc..."
Industrial Lubricants
"...Food & Beverage; Power Generation & Transmission; Metalworking; Oil & Gas/Petrochemical; Manufacturing; etc..."

For more information see Shell

LUBRICANT RECOMMENDATIONS - DATABASE - BP Australia, BP p.l.c. Multimedia Lubricant Database (Text & Images). VERY VERY VERY...EXTENSIVE.
Lubricant Recommendations Database includes Lubricant Recommendations for:
"...Cars; Commerical Vehicles; Motor Cycles; Marine Engines, Motors, etc..."
"...Farm Machinery: Tractors, etc..."
"...Earthmoving, Construction & Industrial Equipment; etc..."
For more information see BP Lubricants; BP Products; BP Australia or BP

Organic Compounds

BORDWELL PKA TABLE (ACIDITY IN DMSO) - H. J. Reich, Divison of Organic Chemistry, Department of Chemistry, University of Wisconsin, Madison, Wisconsin Multimedia Organic Compounds Database (Text & Images). For more information see Drawing Chemical Structures; Hans J. Reich's Home Page or the Divison of Organic Chemistry

SPECTRAL DATA BASE SYSTEM FOR ORGANIC COMPOUNDS (SDBS) - National Institute of Advanced Industrial Science and Technology (AIST), Japan Multimedia Spectral Database for Organic Compounds Database (Text & Images).
Available in English & Japanese.
Spectral Database for Organic Compounds Database
"...is an integrated spectral database system for organic compounds, which includes 6 different types of spectra under a directory of the compounds. The six spectra are as follows
Electron Impact Mass spectrum (EI-MS);
Fourier Transform Infrared Spectrum (FT-IR);
¹H nuclear magnetic resonance (NMR) spectrum;
¹³C NMR Spectrum;
Laser Raman Spectrum;
Electron Spin Resonance (ESR) Spectrum..."

Spectral Database for Organic Compounds Database INPUT Values include:
Search by
"...Compound Name;
Molecular Formula;
Molecular Weight;
CAS Registry Number;
SDBS Number; etc..."

For more information see Research Information Data Base or the National Institute of Advanced Industrial Science and Technology (AIST)

NMRSHIFTDB - Hosted by the: Cologne University Bioinformatics Center; Sponsored by: Max Planck Institute of Chemical Ecology; Deutsche Forschungsgemeinschaft (German Research Foundation) & Advanced Chemistry Development, Inc., (ACD/Labs) Multimedia Organic Structures Database (Text, Images & 3D Modeling).
NMRShiftDB
"...is a NMR database (web database) for organic structures and their nuclear magnetic resonance (nmr) spectra. It allows for spectrum prediction (13C, 1H and other nuclei) as well as for searching spectra, structures and other properties..."
NMRShiftDB includes over "19,000" structures and over "23,000" spectra..."

ORGANISCHE CHEMIE (ORGANIC CHEMISTRY DATABASES) - B. Bart & R. Müller, Switzerland Multimedia Organic Compounds Databases (Text & Images). In German/Deutsch & English.

ORGANIC COMPOUNDS DATABASE - Database has been compiled by Harold M. Bell at Virginia Tech and hosted by the Department of Chemistry, Colby College, Waterville, Maine Multimedia Organic Compounds Database (Text & Images).
Organic Compounds Database
Includes over "2483" Organic Compounds.
For more information see Department of Chemistry, Colby College, Waterville, Maine

ORGANIC COMPOUND HYDRATION PROPERTIES DATABASE (ORCHYD) - E.L. Shock, N.V. Plyasunova & A.V. Plyasunov, Group Exploring Organic Processes In Geochemistry (GEOPIG), School of Earth and Space Exploration and Department of Chemistry & Biochemistry, Arizona State University Multimedia Organic Compounds Hydration Properties Database (Text & Images).
Organic Compounds Hydration Properties Database
"...presents data on the thermodynamic properties of neutral compounds in water..."
Examples of "Organic Compounds Hydration Properties Database" Categories include
"...Normal Alkanes;
Branched Alkanes;
Alkenes and Dienes;
Alkylbenzenes;
Cycloalkanes;
Cycloalkenes;
1-Alcohols;
Branched alcohols;
Unsaturated alcohols;
Ketones;
Ethers;
Monoterpenes; etc..."
For more information see Everett Shock's Home Page; Group Exploring Organic Processes In Geochemistry (GEOPIG)

ORGANIC & BIOCHEMICAL NOMENCLATURE, SYMBOLS & TERMINOLOGY - International Union of Pure & Applied Chemistry (IUPAC); Material prepared by: G.P. Moss, School of Biological and Chemical Sciences, Queen Mary and Westfield College, U.K. Multimedia Organic & Biochemical Databases (Text & Images). For more information see the School of Biological and Chemical Sciences

Examples "IUPAC Organic & Biochemical Nomenclature, Symbols & Terminology" Databases include

Glossary of Organic Class Names

Basic Terminology of Stereochemistry

Nomenclature for Spiro Compounds

Nomenclature of Fused and Bridged Fused Ring Systems

Von Baeyer Nomenclature

TECHNIQUES FOR ORGANIC REACTIONS, VISUALIZATION, AND SPECTROSCOPY - The J. Gasteiger Research Group, Computer-Chemie-Centrum and Institut für Organische Chemie (Institute for Organic Chemistry), Universität Erlangen-Nürnberg, Erlangen, Bundesrepublik Deutschland (Germany) Multimedia Organic Reactions, Visualization, and Spectroscopy Databases (Text & Images). For more information see Services; Computer-Chemie-Centrum (Computer Chemistry Center) or the Institut für Organische Chemie (Institute for Organic Chemistry)

Examples of "Techniques for Organic Reactions, Visualization, and Spectroscopy" Categories include

Interactive Watermarking of 3D Chemical Structure Sets

Interactive Quantitative Structure Fragmentation

GIF/PNG-Creator for 2D Plots of Chemical Structures

OrbVis - Calculation and 3D Visualization of Orbitals

Photographic Chemicals

FOR PHOTOGRAPHIC CHEMICALS SEE CAMERAS - PHOTOGRAPHY (PHOTOGRAPHY CENTER)

Plants - Phytochemical

PHYTOCHEMICAL AND ETHNOBOTANICAL DATABASES - J. Duke & S. Beckstrom-Sternberg, National Germplasm Resources Laboratory, Agriculture Research Service, USDA Multimedia Phytochemical & Ethnobotanical Databases (Text & Images).
Examples of "Phytochemical & Ethnobotanical" Databases include
"...Plant Searches;
Chemical Searches;
Activity Searches; Ethnobotany Searches;
Browsable Databases (EcoSys; EthnobotDB; FoodplantDB; etc.); etc..."

Examples of "Phytochemical & Ethnobotanical" Databases

Plant Choices - Phytochemeco Databases (i.e., enter "Apple" or "Carrot")

Search for Plants with a Chosen Chemical (i.e., enter "Calcium")

Chemicals with a lethal dose (LD) value

Search for Plants containing chemicals with a particular activity

Search for Plants plants for a given ethnobotanical use (i.e., Plants used for healing WOUNDS)

Pyrotechnics

PYROTECHNICS CHEMICAL & COMPOSITIONS - Western NY Pyrotechnic Association Multimedia Pyrotechnics Database (Text & Images). For more information see the Western NY Pyrotechnic Association

PYROTECHNICS CHEMICAL & COMPOSITIONS DATABASE - Pyrocreations Multimedia Pyrotechnics Database (Text & Images). For more information see the Pyrocreations

Smell

FLAVORNET - T.E. Acree & H. Arn, Department of Food Science, Cornell Institute of Food Science, Cornell University Multimedia Aroma Compounds Database (Text, Images, Simulations & 3D Modeling).
Over "700" Odorants listed.
FlavorNet
"...contains a compilation of aroma compounds sorted by their chromatographic and sensory properties..."
"...In Flavornet odorants are arranged by chromatographic and sensory properties. Except for indexing standards the data have been taken from published research using GCO. They are listed by retention indices both Kovats n-paraffin and ethyl ester on four different substrates. A link to a summary page containing chemical properties, sensory descriptors, bibliographies and pdb (protein data bank) files of MM2 minimized structures is provided for each ligand..."
Examples of "Aroma Compounds" Database Categories & Subcategories include
"...Kovats RI;
Ethyl Ester RI;
Odorants;
Odors;
Odor Classes
Animal;
Aromatic;
Berry;
Citrus;
Fermented;
Floral;
Fruity;
Grain; Herbs; etc..."

For more information see Flavornet's Home Page; Terry E. Acree's Home Page; Geneva: Food Science & Technology Department or Cornell Institute of Food Science

ODOR MOLECULES DATABASE - Sense Lab Project, Shepherd Lab., Yale University School of Medicine Multimedia Odor Molecules Database (Text, Images & Simulations). For more information see the The SenseLab Project

Solubility

IUPAC-NIST SOLUBILITY DATABASE - Data compiled and evaluated by the International Union of Pure and Applied Chemistry (IUPAC) and the Web database distributed by the Measurement Services Division, National Institute of Standards and Technology (NIST) Multimedia Solubility Database & Solubility Calculator (Text & Images). VERY VERY VERY...EXTENSIVE.
IUPAC-NIST Solubility Database
"...Mutual solubilities and liquid-liquid equilibria of binary, ternary and quaternary systems are presented. Typical solvents and solutes include water, sea water, heavy water, inorganic compounds, and a variety of organic compounds..."
IUPAC-NIST Solubility Database includes
"...over 67,500 solubility measurements, compiled from 18 volumes of the IUPAC Solubility Data Series. There are about 1800 chemical substances in the database and 5200 systems, of which 473 have been critically evaluated. The database has over 1800 references..."
For more information see NIST Standard Reference Data Web Server; NIST Online Databases; NIST Online Scientific Databases or the National Institute of Standards and Technology (NIST)

Solvents

SOLV-DB - National Center for Manufacturing Sciences Multimedia Solvents Databases (Text & Images).
Solvents Databases
"...The purpose of SOLV-DB is to help you find a wide variety of data on solvents quickly and easily..."
For more information see National Center for Manufacturing Sciences

Steam

Steam Related Centers

FOR STEAM DATABASES, CALCULATORS, APPLETS, SIMULATIONS SEE CHEMISTRY CENTER: STEAM

Thermodynamics

Thermodynamics Related Centers

FOR THERMODYNAMCIS DATABASES, CALCULATORS, APPLETS, SIMULATIONS SEE CHEMISTRY CENTER: THERMODYNAMICS

Toxic Chemicals

Toxic Chemicals Related Centers

FOR TOXIC CHEMICAL DATABASES SEE THE PUBLIC HEALTH CENTER: HAZARDUS SUBSTANCES & TOXIC MATERIALS

FOR TOXICOLGY & CLINICAL TOXICOLOGY SEE THE PHARMACY CENTER: TOXICOLOGY

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