Top 10 Authoritative Compound Information Databases
July 4, 2024
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In the world of chemical research, access to comprehensive and reliable databases is essential for scientists and researchers. These databases provide critical information on compound structures, spectra, physical and chemical properties, and more. Here is a detailed look at 16 free compound spectrum databases that can significantly aid your research.
This comprehensive database includes compound structure data, NMR spectra, mass spectra, IR spectra, physical and chemical properties, pesticide high-resolution mass spectra, traditional Chinese medicine, active ingredient data, and more. Registration is required for free access.
This resource is designed with a basic framework and functions to search compound spectra by molecular formula, molecular weight, name (in English or Chinese), CAS number, and CDB number. It hosts around 100,000 spectra, including 320 standard IR spectra, and is open to the public for free.
Established by Japan’s National Institute of Advanced Industrial Science and Technology (AIST), SDBS is a comprehensive spectral database for organic compounds. It includes seven types of spectra: EI-MS, FT-IR, 1H-NMR, 13C-NMR, Laser Raman, and ESR. Free to the public since 1997, it houses data for over 34,600 compounds.
Key Features:
Managed by Thermo Fisher Scientific, this database offers access to 71,000 FTIR and approximately 16,000 Raman spectra. By registering an account, users can tap into one of the largest collections of high-quality online spectral data.
The National Institute of Standards and Technology (NIST) provides this web-based version of its chemical properties database. Users can search by molecular formula, chemical name, CAS number, ionization energy, electron affinity, and other criteria to find gas phase thermochemistry data, condensed phase thermochemistry data, phase change data, reaction thermochemistry data, and more.
A highly utilized reference database for mass spectrometry, the NIST/EPA/NIH Mass Spectral Library includes spectral data for 147,198 compounds. It has undergone extensive evaluation and includes expanded spectral data for various substances.
Compiled by Harvard University’s Virginia Institute, this database contains 2,483 compounds. Users can search for information including infrared spectra, physical properties, NMR spectra, mass spectra, and ultraviolet spectra by filling out the search form with as much known data as possible.
ChemDraw is a popular chemical drawing software for creating compound structures and reaction schemes. It also has a useful feature for predicting C/H NMR spectra.
Use ChemDraw to predict the hydrogen spectrum by drawing the chemical structure and utilizing the prediction tool within the software.
Predicted hydrogen spectrum:
MestReNova is a powerful tool for spectrum analysis and prediction. It can accurately predict hydrogen and carbon spectra, HSQC, and heteronuclear spectra.
Usage: Copy the chemical structure from ChemDraw into MestReNova and use the prediction feature to obtain accurate spectral simulations.
Hydrogen spectrum predicted by Mestrenova:
This NMR predictor uses the Spinus method to predict spectra based on chemical structures. It is an excellent tool for NMR data analysis and prediction.
In collaboration with the Protein Data Bank (PDB) and the Nucleic Acid Database (NDB), BMRB focuses on NMR data for peptides, proteins, and nucleic acids. It includes specific chemical shifts, J-couplings, relaxation rates, hydrogen exchange rates, and pKa values.
PowBase is a minimal database for constant wavelength powder patterns. Data files, available in CIF or .dat format, can be viewed using WinPLOTR.
This database offers various spectral data collected by the Environmental Protection Agency, useful for environmental chemistry research.
The ASD contains radiative data for atoms and atomic ions, including transitions and energy levels for 99 observed elements.
This resource is designed with a basic framework and functions to search compound spectra by molecular formula, molecular weight, name (in English or Chinese), CAS number, and CDB number. It hosts around 100,000 spectra, including 320 standard IR spectra, and is open to the public for free.
These databases provide a wealth of information and are essential tools for anyone involved in chemical research and development. Whether you need spectral data, physical properties, or chemical reactions, these resources offer reliable and comprehensive data to support your scientific endeavors.
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