Spectral Libraries and Content Databases for Dereplication and Elucidation
For many years, ACD/Labs has offered tools that enable the process of dereplication. In addition to ACD/Structure Elucidator, a powerful dereplication and elucidation tool, we offer two different types of databases that can be used to identify existing compounds through structure and spectral comparisons. Furthermore, using ACD/SpecManager, users can create their own databases of natural products and other compounds.
In order to take full advantage of comprehensive databases, flexible searching options are necessary to simplify and speed up the process as much as possible. ACD/HNMR and CNMR DB (along with NNMR, FNMR, and PNMR DB) are examples of non-spectral content databases that contain hundreds of thousands of chemical shifts, coupling constants, and corresponding chemical structures. Each of these databases contain many published natural product structures and can be accessed easily through a multitude of searching capabilities specifically related to dereplication. For more information on these databases, follow the links in the table below:
| Spectral Library |
|
| ACD/HNMR DB |
1H NMR chemical shifts and coupling constants for over 165,000 chemical structures |
| ACD/CNMR DB |
13C NMR chemical shifts and coupling constants for over 165,000 chemical structures |
| ACD/NNMR |
15N NMR chemical shifts and coupling constants for over 8000 chemical structures |
| ACD/FNMR |
19F NMR chemical shifts and coupling constants for over 13,800 chemical structures |
| ACD/PNMR |
31P NMR chemical shifts and coupling constants for over 22,600 chemical structures |
Download our application note highlighting how ACD/Labs software can be used for efficient dereplication here.
ACD/Labs offers several full scan spectral libraries that boast support for a variety of different techniques. These libraries contain chemical structures, tables of data, and spectra, as well as a plethora of searching techniques, tautomeric recognition, and visual comparisons through overlapping of experimental and library spectra. The table below highlights the libraries available through ACD/SpecManager.
| Spectral Library |
|
| Aldrich NMR Library for ACD/Labs |
Contains 13C and 1H FT NMR spectra for over 11,000 chemical compounds. |
| ACD/NIST IR Database |
Over 5200 FT-IR spectra and structures are made available in SpecManager .ND5 database format to permit quick searching and hands-on operation within the UV-IR module. |
| FDM FT-IR Databases |
Five FDM FT-IR spectral collections as add-on databases compatible with the UV-IR module of SpecManager. |
| FDM Raman Databases |
Two FDM Raman spectral collections as add-on databases compatible with the UV-IR module of SpecManager. |
| ACD/Elsevier FT-Raman and FT-IR Polymer Database |
Contains a collection of infrared and Raman spectra of 500 natural and synthetic polymers and related materials of industrial importance. |
| ACD/Polymer Database |
Contains over 430 assigned polymer NMR spectra. |
| Coblentz Society Infrared Spectra Collection |
Over 9000 IR spectra digitized by NIST and converted to the ACD/UV-IR Manager format |
| S.T. Japan |
Over 80,000 high-quality infrared spectra divided into up to 60 separate databases for organic, inorganic, polymer, surfactant, dye, biochemical, pesticide, forensic, and industrial chemicals. |
ACD/UV-IR Manager (and Processor) contains IR and Raman electronic knowledge base of characteristic functional group and frequencies describing over 1,100 structural fragments. Clicking a fragment knowledge base from the characteristic group frequencies highlights the absorbance region of the corresponding vibrational modes in the spectrum to help in the critical evaluation of the structure-spectrum relationship. These reviewable functional group databases enable to automatically or interactively assign vibrational bands in a spectrum to a particular fragment of a proposed structure. Click here for more details.
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