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Chemistry 306A: Spectra

An online guide for CHEM 306A

Finding Spectra

  • SciFinder-n Contains >1.3 million experimental spectra (13C-NMR, H-NMR, MS, IR) for >9000K compounds, and >24 million predicted H-NMR spectra.

  • Reaxys (CSUF - does not subscribe)
  • ChemSpider
    A free chemical structure database providing access to >50 million structures.
  • PubChem
    Over 300 thousand chemicals with spectral information available, including 13C NMR, 1H NMR, 2D NMR, ATR-IR, FT-IR, GC-MS, Raman, UV-Vis, vapor-phase IR, and more. 
  • Spectral Database System (SDBS)
    Spectra for >34,000 organic compounds - electron impact Mass spectrum (EI-MS),  Fourier transform infrared spectrum (FT-IR), 1H nuclear magnetic resonance (NMR) spectrum, 13C NMR spectrum, laser Raman spectrum, and  electron spin resonance (ESR) spectrum.
  • NIST Chemistry WebBook
    Provides access >16,000 compounds IR spectra,  >15,000 Mass spectra ,  >1600 UV/Vis spectra,  >27,000 Gas chromatography data,  > 5000 Electronic and vibrational spectra. Other physical data such as Thermochemical data for >7000 organic and small inorganic compounds.
  • ChemExper
    Contains >200,000 different chemicals, >10,000 MSDS,  >10,000 IR spectra.
  • Colby Organic Database
    Indexes >2,483 compounds and is searchable by physical data.
  • NMRShiftDB
    A NMR database (web database) for organic structures and their NMR spectra. Also allows for spectrum prediction  (13C, 1H, 15N and 31P NMR) as well as for searching spectra, structures and  properties
  • Sigma-Aldrich
    Find a substance using either the Data Specific Search or the Structure Search. Click on the substance number, then the Safety & Documentation tab; PDF spectra are linked on the left column, under the Certificate of Origin search.
  • SpectraBase
    Access to hundreds of thousands of NMR, IR, Raman, UV-Vis, and mass spectra
  • KnowItAll from Bio-Rad
    Users free software to "...draw structures, perform IR and Raman functional group analysis, and generate high-quality reports.

Finding GC Chromatograms

  1. Use Specialized Databases:

SciFinder-n: This chemical information database often includes chromatograms. Perform a search using relevant keywords or compounds of interest.

PubMed: While primarily a biomedical database, PubMed may contain articles with GC chromatograms, especially in the field of environmental science or bioanalytical chemistry.

  1. Search databases like Scopus, Web of Science, and Google Scholar for the synthesis using specific keywords:
    Be precise with your keywords. Include the compound of interest, type of sample, and relevant techniques. For example,
    GC chromatogram AND caffeine, or try, GC AND caffeine to broaden your search.
  2. Explore chemistry publishes and analytical journals:​​​​​​
    American Chemical Society (ACS) and Royal Society of Chemistry (RSC): Publishers like ACS and RSC may host articles with GC data from their analytical journals.

Analytical chemistry journals often publish articles with chromatographic data. Look into journals like the "Journal of Chromatography A" or "Analytical Chemistry.

  1. Check Supplementary Information:
    Often, chromatograms and other spectra are included in the supplementary information of research articles. Look for downloadable supplementary files or check the methods section.
  2. Utilize Chromatography Repositories:
    Some repositories focus specifically on chromatographic data. Check if some databases or repositories host GC chromatograms.
    NIST Chemistry WebBook - The National Institute of Standards and Technology (NIST) Chemistry WebBook may contain spectra and chromatographic data.
    RESTEK - Comprehensive resource of chromatograms.
    Figshare - Researchers often deposit supplementary data on Figshare, including chromatograms.
  3. ​​Collaborate with Analytical Chemists:
    Connect with researchers or analytical chemists in your field. They might have access to specialized databases or unpublished data.