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Chemistry: A Guide to Web Resources: Spectra/Spectral Data

Spectra/Spectral Data

BMRB: BioMagResBank

BMRB contains a repository of NMR results from peptides, proteins, and nucleic acids. There is also a collection of computer software applications used for biomolecular NMR.

ChemExper Chemical Directory

The ChemExper search engine searches over 9,000,000 chemicals from more than 2,300 suppliers.  Search by chemical name, molecular formula, registry number, or substructure, and find synonyms, structures, and basic properties.  Links to suppliers will uncover  MSDS, spectra, and other properties. 

ChemSpider

ChemSpider is a chemical structure database.  It can be used to search, aggregate, and data mine publicly available chemical information, including data from PubChem. It can be searched by exact structure, substructure, and similarity structure as well as by chemical names and molecular formula, and limited by properties. ChemSpider has been enhanced with calculated properties from ACD Labs. ChemSpider provides access to over 35 million structures along with properties and associated information.

Spectra & Spectral Data

From the University at Buffalo Libraries, this comprehensive guide covers print and online sources,  It includes general resources as well as Atomic & Microwave Spectra, IR, MS, proton NMR, NMR (elements other than hydrogen), Raman, UV & Visible, and X-Ray Crystallography/Spectra.

NIST X-Ray Photoelectron Spectroscopy Database

Derived from critical evaluation of the published literature, the Photoelectron Spectroscopy Database provides access to the energies of many photoelectron and Auger-electron spectral lines. The database contains line positions, chemical shifts, doublet splitting, and energy separations, and may be searched by element, line type, line energy as well as other variables.

NIST WebBook

Contains mass spectra for 12,000 compounds, IR spectra for over 8,000 compounds, UV/Vis spectra for over 400 compounds.

NMRShiftDB

NMRShiftDB is an open database of chemical structures and their associated nuclear magnetic resonance (NMR) data. It is a growing database that can be searched by several keys.

Sigma-Aldrich (products catalog)

Sigma-Aldrich provides access to FT-NMR and FT-IR Raman spectra for many of their products. To find the spectra of a compound, do a product search or browse the products catalog. The spectra are available in PDF format.

SpectraBase

Curated by Bio-Rad Laboratories, SpectraBase contains "hundreds of thousands" of free NMR, IR, Raman, UV-Vis, and mass spectra.  It can be searched by chemical name, synonym, CAS registry number, or InChiKey. 

Spectral Data Base System for Organic Compounds (SDBS)

An integrated spectral database system for organic compounds, which includes 6 different types of spectra: MS, 13C NMR, 1H NMR, ESR, IR, & Raman.

Subject Guide

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Kathleen Flynn
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