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MARTINDALE’S THE REFERENCE DESK CHEMICAL & BIOCHEMICAL DATABASES |
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Home Page ~
Chemistry Center ~
Periodic Tables, Physics & Chemistry Databases
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Major Chemical Databases
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
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
biodegradation pathways for primarily xenobiotic, chemical compounds. The goal of the UM-BBD is to provide information on microbial enzyme-catalyzed reactions that are important for biotechnology…” For more information see
Extractives in Biomass; Structural Carbohydrates and Lignin in Biomass; Sugars, Byproducts, and Degradation Products in Liquid Fraction Process Samples; Insoluble Solids in Pretreated Biomass Material; Enzymatic Saccharification of Lignocellulosic Biomass; etc…” Examples of “Biomass” Spreadsheets include
Corn stover (corn stover feedstock); Biomass hydrolyzate (liquid fraction produced from dilute-acid pretreatment); Nitrogen-to-protein factor calculator; etc…” For more information see
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…” Examples of Biomass Energy Cost Calculators include
Combined heat and power model calculator; Biomass gasification/power generation model calculator; Biogas model calculator; Landfill gas-to-energy model; etc…” For more information see
Carbohydrate Active Enzymes
carbohydrate-binding modules (or functional domains) of enzymes that degrade, modify, or create glycosidic bonds…” Examples of “Carbohydrate-Active Enzymes (CAZy)” Databases include
Glycosyl Transferase Families Database; Polysaccharide Lyases Families Database; Carbohydrate Esterases Families Database; Carbohydrate-Binding Module Database; etc…” Glycosciences
and bioinformatics tools for glycobiology and glycomics research…” For more information see the |
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Chemical Kinetics Related Centers FOR CHEMICAL KINETICS DATABASES, CALCULATORS & APPLETS SEE FOR THERMODYNAMICS DATABASES, CALCULATORS & APPLETS SEE An example of a Chemical Kinetics Database
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
separate reaction records for over 11,700 distinct reactant pairs…” For more information see
Select a Chemical which interacts with it; Results will give you a Compatibility Level
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
structures, regulatory list information, and links to other databases…” The “ChemIDplus Advanced” Database additionaly contains
Toxicity; Physical Properties; Locator Codes; Structure; etc…” For more information see
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
cLogP Prediction; Solubility Prediction; Molecular Weights; Fragment-based Drug-Likeness Prediction; Overall Drug-Likeness Score, etc…” For more information see |
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Toxic Syndrome Descriptions for Chemical Agents; Toxicological Profiles for Chemical Agents; Medical Management Guidelines for Chemical Agent; Examples of “Chemical Agents” include
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
For more information see
describe the salts, isomers and salts of isomers, esters, ethers and derivatives which may be controlled substances…” For more information see Crystal Lattice Structure Related Centers FOR MORE DATABASES, CALCULATORS & JAVA APPLETS SEE THE Examples of a Crystal Lattice Structure Databases
Magnetic Symmetry and Applications; Group – Subgroup Relations of Space Groups; Representation Theory Applications; Subperiodic Groups: Layer, Rod and Frieze Groups Retrieval Tools; Solid State Theory Applications; Structure Utilities; The Bilbao Incommensurate Structures Database; Raman and Hyper-Raman scattering; Point Groups: Retrieval Tools; Plane Groups: Retrieval Tools; The k-vector types and Brillouin zones of the Layers groups; etc…” Drug Related Centers
PHARMACY, PHARMACOLOGY & TOXICOLOGY CENTER FOR DRUG & MEDICINE DATABASES SEE THE FOR ELECTROCHEMICAL COURSES & DATABASES SEE THE
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
Buffer; Enzyme; EC-Number; Method; pH; Cofactor; Evaluation; etc…” For more information see
criteria to be searched simultaneously. This enables the analyst to quickly search the database of over 400 ignitable liquids…” Ignitable Liquids Reference Collection
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 FOR GAS MIXTURES, DYNAMICS, EXPLOSIONS, IGNITION, ETC. DATABASES, COURSES, CALCULATORS, APPLETS, ETC. SEE THE FOR GEOCHEMICAL DATABASES, COURSES, CALCULATORS, APPLETS, SIMULATIONS, ETC. SEE
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FOR HAZARDUS CHEMICAL DATABASES SEE THE FOR TOXICOLGY & CLINICAL TOXICOLOGY SEE THE Some examples of Hazardous Chemicals Databases
hazardous material incident response and planning…” CAMEO Chemicals Contains:
information and recommendations for hazardous materials that are commonly transported, used, or stored in the United States…” “…A reactivity prediction tool, which you can use to predict potential reactive hazards between chemicals…” For more information see
Some chemicals may be listed by their common synonym…” For more information see
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
Examples of Chemicals, Dust, etc. within the “Chemical Sampling Information Database” include
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
Hetero Compounds Databases
(“small molecules”)…” For more information see Hetero Components Databases
included in three-dimensional biopolymer structures deposited at the Protein Data Bank (PDB) and the Nucleic Acid Database (NDB)…” For more information see the
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
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
Carbohydrate Liquid Crystals; etc…” |
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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
resources for studying the structures of biological macromolecules and their relationships to sequence, function, and disease…” For more information see
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
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
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
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
biological activities…” Conserved Domain Database (CDD)
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
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
Hydrocarbons; Chirality; Symmetry; etc…” For more information see
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
crystallographers to store information about molecular structures; much of the data is available to the general public…”
as bond lengths, angles, atomic charges, the dipole moment, bond orders, and molecular orbital energies…” For more information see
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
For more information see the
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
cLogP Prediction; Solubility Prediction; Molecular Weights; Fragment-based Drug-Likeness Prediction; Overall Drug-Likeness Score, etc…” For more information see
from its three-dimensional structure. It uses a series of methods, including fold matching, residue conservation,…” For more information see
text drawing) and from it generate a variety of topologies for use with GROMACS, WHAT IF, Autodock, HEX, CNS…” For more information see Molecules of the Week/Month
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FOR MORE SPECTROSCOPY COURSES, DATABASES, CALCULATORS, ETC. SEE THE Molecular Spectroscopic Databases
Examples of “Biological Magnetic Resonance Data” Categories & Subcategories include
13C Chemical Shifts; 15N Chemical Shifts; 31P Chemical Shifts; Coupling Constants; Dipolar Couplings; Heteronuclear NOE Values; H-Exchange Rates; etc…” NMR Spectral Parameters; For more information see the
for making quantum mechanical calculations of rotational energy levels and rotational line intensities in diatomic molecules…” For more information see
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
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
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
For more information see the
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
doublet splittings, and energy separations of photoelectron and Auger-electron lines…” For more information see
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Physical Data
Inflammation Temperature; Refraction Index; Dynamic Viscosity; Magnetic Suszeptibility; Dielectrical Constant; Dipole Momentum; Polarity; Donor Strength…” For more information see
Cars, SUV’s, & Pickups; Trucks (Buses; Proprietary Engines; Trucks (HGVs); etc.); Agriculture (Tractors, Boom Handlers; Combines & Balers; Harvesters; etc.); Off Highway (Cranes, Dozers, Excavators, etc.); etc…” Industrial Lubricants
Industrial Gears; Industrial Machine Tools; etc…” For more information see
“…Farm Machinery: Tractors, etc…” “…Earthmoving, Construction & Industrial Equipment; etc…” For more information see
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
For more information see the
For more information see
FOR PHOTOGRAPHIC CHEMICALS SEE
to Duke, James A. 1992. Handbook of phytochemical constituents of GRAS herbs and other economic plants….” For more information see
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
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
Steam Related Centers
CHEMISTRY CENTER: STEAM Thermodynamics Related Centers FOR THERMODYNAMCIS DATABASES, CALCULATORS, APPLETS, SIMULATIONS SEE Toxic Chemicals Related Centers FOR TOXIC CHEMICAL DATABASES SEE THE FOR TOXICOLGY & CLINICAL TOXICOLOGY SEE THE
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