About SpectraBase^®

SpectraBase is an online spectral database from John Wiley & Sons, Inc. - a leader in spectral databases. Users can search millions of spectra, including organic compounds, inorganic compounds, polymers, and more!*

SpectraBase includes spectra in these techniques:

• Nuclear Magnetic Resonance (NMR) - CNMR, HNMR, XNMR
• Infrared (IR)
• Raman
• UV-Visible (UV-Vis)
• Mass Spectrometry (MS)

Use SpectraBase to search for a spectrum by name, InChI code, InChIKey or CAS registry number.

Additional Spectral Resources from Wiley

Wiley is a world leader in spectral databases and software. If you need to perform more advanced spectral analyses or unknown spectral identification, please explore Wiley’s award-winning KnowItAll software & databases.

Those interested may download a free KnowItAll trial here.

SpectraBase supports the following file formats:

• Bomem files (*.a01)
• Digilab files (*.dt)
• Galactic/GRAMS files (*.spc, *.fir, *.ir, *.rmn)
• Horiba files (*.mdw, *.ngs)
• JASCO files (*.jws, *.j1d)
• JCAMP files (*.dx, *.jdx)
• JEOL files (*.wsf)
• Jeol AL NMR files (*.als)
• Mattson files (*.ras, *.abs)
• Nicolet files (*.spa)
• PE Spectrum files (*.sp)
• Renishaw files (*.wxd)
• Spectacle/Shimadzu files (*.irs, *.uvd)
• SPD files (*.spd)
• Sadtler IRF files (*.irf)

How to Add SpectraBase’s Spectral Images & Other Data to Your Chemistry Dataset

We now offer the possibility for you to enhance your own chemistry datasets by adding SpectraBase spectral images, links, and other metadata with minimal development time.

SpectraBase generates an XML file that directly follows the Definitions for PubChem annotations public domain schema. So if you or your developers are already familiar with this format, implementation should require even less effort. Please note that these data are provided "as is" and are subject to the Creative Commons License, CC-BY-NC-ND, together with the Wiley Privacy Policy, Terms of Use and the End User License Agreement of this site. Sites have permission to use the annotation file as long as source, copyright, and a functional hyperlink are displayed, based on the data provided. For use for commercial purposes, please contact Wiley Science Solutions.

Download the SpectraBase Annotation File Now. Please right click the link and select Save As. This file is very large and may take some time to download. (Please be patient)

Example File Field Definitions

• SourceName: Always SpectraBase
• SourceID: An ID for the annotation that is unique to the source SpectraBase source
• Name: Name of the compound
• URL: Link URL for the spectrum
• LinkToPubChemBy:
  • InChIKey: InChIKey of the compound used to associate SpectraBase data with the data on PubChem or other datasets
• Data: Each annotation contains one or more data items that contain different data values of different data types. Data items are grouped based upon the TOCHeading field.
  • TOCHeading: Heading of the annotation when used in the PubChem dataset. Data fields are grouped on this field.
  • Name: The name of the data field. Copyright and Thumbnail are used in the majority of SpectraBase annotations.
  • Value: Contains the value of the data. SpectraBase uses String and Binary types.
    • SpectraBase Thumbnails are formatted as base64 encoded png images!

Example File

<Annotations>
  <Annotation>
    <SourceName>SpectraBase</SourceName>
    <SourceID>ELSORixivCb</SourceID>
    <Name>BENZYL-(+/-)-(4S*,6S*)-4-(DIETHOXYPHOSPHORYL)-3 -METHYL-6-PHENYL-5,6-DIHYDRO-4H-PYRIDAZINE-1-CARBOXYLATE</Name>
    <URL>https://spectrabase.com/spectrum/ELSORixivCb</URL>
    <LinkToPubChemBy>
      <InChIKey>JVSMRTXEYJOXFC-VXKWHMMOSA-N</InChIKey>
    </LinkToPubChemBy>
    <Data>
      <TOCHeading>SpectraBase 31P NMR Fields</TOCHeading>
      <Name>Copyright</Name>
      <Value>
        <String>Copyright &#38;#169; 2016 W. Robien, Inst. of Org. Chem., Univ. of Vienna.  All Rights Reserved.</String>
      </Value>
    </Data>
    <Data>
      <TOCHeading>SpectraBase 31P NMR Fields</TOCHeading>
      <Name>Thumbnail</Name>
      <URL>https://spectrabase.com/spectrum/ELSORixivCb</URL>
      <Value>
        <Binary>iVBORw0KGgoAAAANSUhEUgAAAZAAAAEgCAIAAAAVF7LuAAAACXBIWXMAAAsTAAALEwEAmpwYAAAgAElEQVR42u2dd3xUVfr/z/TeZ5KZSS+
        
          ... image data snipped ...
          
          BJRU5ErkJggg==
        </Binary>
        <BinaryMimeType>image/png</BinaryMimeType>
      </Value>
    </Data>
  </Annotation>

  ... more annotations snipped ...

</Annotations>

SpectraBase is a trademark of John Wiley & Sons, Inc.

*Access is currently limited to 10 searches every 30 days. Please check out Wiley’s spectral libraries if you are interested in unlimited options. Learn more.