The basic sources for spectra are still the Aldrich libraries
, and Sadtler handbooks
, under Print Sources
- NIST (National Institute of Standards and Technology, U.S.A) Chemistry WebBook
Access to data compiled and distributed by National Institute of Standards and Technology under the Standard Reference Data Program. This includes IR spectra for over 16,000 compounds, mass spectra for over 15,000 compounds, UV/Vis spectra for over 1600 compounds, electronic and vibrational spectra for over 4500 compounds, and various other data.
- NIST Atomic Spectroscopy Data Includes:
- NIST: Diatomic Spectral Database
- SDBS: Integrated Spectral Data Base System for Organic Compounds
Includes IR, MS, NMR, Raman and ESR spectra. Notify database administrators if you plan to download more than 50 spectra and/or compound structure files in one day.
- CrossFire (Beilstein and Gmelin Handbooks online)
Structure searchable database of chemical substances with references dating back to the 18th century.
Data for about 150,000 compounds. To view spectra, get the record for the compound by using the "Locate" function. Click on the microscope to get full information for the compound, then scroll down to the link, "Experimental Properties." Instructions for connecting to SciFinder
- Sigma-Aldrich Site
To search for a compound, click on the area labelled "Click for SEARCH CENTER". On the following page, perform a "product search." Not all compounds available will have spectra supplied.
Computed Spectral Data 3D-Visualization. IR and Raman spectra and corresponding normal modes. Normal mode animation also available with the download of a VRML plug-in, Octaga (see "introduction" link for download info). To start ComSpec3D, click on "To start ComSpec3D please follow this link" on the ComSpec page.
An open-source, open-access database of over 14,000 organic structures and their nmr spectra. Only create an account if you want to contribute data.
- MassSpectator online calculator
"...locates and calculates the area beneath peaks from mass spectra ..."
- Mass spectra of drugs and metabolites
A downloadable database in .zip format
- BMRB - Biological Magnetic Resonance Bank
"...NMR spectroscopy on proteins, peptides, and nucleic acids" from U of Wisconsin
Includes 1H, 13C, 15N, 31P data
- Properties of organic compounds
Part of CHEMNetBASE. Data presented as text only.
- Spectra for the identifcation of additives in food packaging
A Knovel book with FT-IR, MS
- USGS Digital Spectral Library
800+ UV/Near-IR spectra for minerals, mixtures, artificial liquids and volatiles and vegetation. Click on the link to the latest spectral library for data.
- Nucleic Acid Database
Some NMR information about nucleic acids and proteins
- Spectra "game"
Test / practice your spectra reading skills
- Infrared Correlation Charts
Typical vibrational frequencies for functional groups. Search the Handbook of Chemistry and Physics for infrared correlation charts, or browse Section 9.
- 13C NMR Absorptions of Major Functional Groups
A table listing the range of 13C chemical shifts δ in ppm relative to tetramethylsilane. Search the Handbook of Chemistry and Physics for absorptions of major functional groups, or browse Section 9.
- KnowItAll Academic Edition from BioRad
Free software that allows structure drawing, IR & Raman spectra interpretation, processing of spectral data, access to the Sadtler Handbook fo Infrared Spectroscopy.
- SIRCh Analytical Chemistry (Constitutional Chemistry) site
Indiana University 's CHEMINFO Selected Internet Resources for Chemistry Analytical Chemistry page. This page has links to several online spectral sources, including the i-mass.com (general information, jobs, and reference material on mass spectrometry), LaSurface AES/XPS Database (X Ray photoemission and auger spectrometries), FTNMR spectra in NUTS™ format, the FTNMR FID (Free Induction Delay) Archive, the NMR Information Server at the University of Florida (a WWW NMR Spectrometer designed for real-time acquistion of NMR signals using a Web browser), and SUGABASE (a carbohydrate-NMR database.)
Lists web sites and news covering atomic, IR, UV, X-ray, MRI, NMR, Raman, mass spectroscopy, chemometrics & informatics, and proteomics.
- The Basics of NMR
Introductory site about magnetic resonance of interest to scientists.
- Encyclopedia of analytical science
Covers many spectrometry techniques. Many of the entries give overviews and instrumentation information, as well as application of different techniques, e.g. NMR in forensics or pharmaceuticals.
- Science of Spectroscopy
Educational web page: "Spectroscopy theory, applications and techniques in a site you can help build."
These are all available in the library. Click on the titles to see their call number and location.
Multiple spectra types
- Atlas of steroid spectra (1965)
- Handbook of infrared and raman spectra of inorganic compounds and organic salts(1997)
A 4-volume set. Volume 1 contains all indexes, volume 2 contains Raman spectra, volume 3 contains IR spectra, and volume 4 contains IR spectra for inorganic compounds. Look for the compound in the indexes, which are available in all volumes. This will refer you to the volume, and then to the spectrum number. Both Raman and IR spectra may not be available for all compounds.
- Handbook of organic compounds: NIR, IR, Raman and UV-Vis spectra featuring polymers and surfactants (2001)
3 volumes. Numerical, alphabetical and topical indexes are available in volume 1.
- Infrared and Raman spectra of inorganic and coordination compounds (5th ed, 1997, as well as 2nd-4th eds)
- Infrared and raman characteristic group frequencies: tables and charts (2001)
- Massachusetts Institute of Technology wavelength tables (1969)
- Raman/lR atlas organischer verbindungen:=Raman/IR atlas of organic compounds (1974)
- Aldrich library of FT-IR spectra, 2d.ed. (1997)
A major reference work. Spectra for close to 18,500 compounds. The compounds are arranged by functionality, with increasing complexity within the functional group. Each volume has an alphabetical index; volume 3 contains the master index, as well as an index for molecular formulas, Aldrich catalog number and CAS number. Cross-references are provided to the Aldrich library of 13C and 1H FT NMR spectra (below.)
- Aldrich library of infrared spectra, [o] [some organometallic] 3rd. ed. (1981)
Contains 12,000 spectra. Indices include molecular formula, alphabetical, and Aldrich catalog numbers.
- DMS working atlas of infrared spectroscopy [o] (1972)
- Handbook of infrared and Raman spectra of inorganic compounds and organic salts (1997)
- Index of vibrational spectra of inorganic and organometallic compounds (1972)
Index refers to spectra in published literature
- Infrared absorption spectra: index for 1945-1957 and 1958-1962 [?]
Index refers to spectra in published literature.
- Infrared band handbook [o] [some inorganic]
Bands only (~27,000), no spectra
- Infrared spectra and characteristic frequencies 700-300 cm-1: a collection of spectra, interpretation and bibliography
Over 1500 organic and inorganic compounds
- Infrared spectra of inorganic compounds (3800-45cm -1) (1971)
- Infrared spectra of minerals and related inorganic compounds(1975)
Data are presented in text and table form.
- Interpreted infrared spectra [o] (1964)
- Sadtler handbook of infrared spectra [o] (1978)
- Tables of molecular vibrational frequencies [o] [some inorganic] #6, 7, 11, 39
#39 supersedes #6, part1; #11, part 2 and #17, part 3
- Tabulation of infrared spectral data
- Aldrich library of 13C and 1H FT NMR spectra [o] (1993)
A major reference work. Includes spectra for almost 12,000 compounds. The compounds are arranged by functionality, with increasing complexity within the functional group. Each volume has an alphabetical index; volume 3 contains the master index, as well as an index for molecular formulas, Aldrich catalog number and CAS number. Cross-references are provided to the Aldrich library of FT-IR spectra (below.)
- Aldrich library of NMR spectra [o] [some inorganic], 2nd. ed. (1983)
Contains spectra for 37,000 chemicals. Spectra are grouped to show electronegativity, ring size, inductive effects, etc. Cross-references are provided to the Aldrich library of infrared spectra (above.) Indices include molecular formula, alphabetical, and Aldrich catalog numbers.
- Atlas of carbon-13 NMR data [o] (1976 & 1979)
Three volumes of data from the literature
- C NMR data for organometallic compounds (1981)
The emphasis is on the carbon atoms directly attached to the metals. Data are presented as tables.
- Carbon-13 NMR spectra: a collection of assigned, coded and indexed spectra [o] (1972)
- Compilation of reported 77Se NMR chemical shifts : up to the year 1994 [?] (1996)
- NMR data tables for organic compounds (1967 - )
Proton NMR data on organic compounds plus 24 inorganic compounds. Covers the literature through 1962. Data are presented as text and tables.
- NMR spectra catalog [o] (1963)
- Nuclear magnetic resonance and electron spin resonance spectra : index for 1958-1963
Index refers to spectra in published literature
- Nuclear magnetic resonance spectra and chemical structure : the spectral NMR parameters of compounds with analyzed spectra [o] (v. 1, 1967)
- Sadtler guide to NMR spectra [o] (1972)
- Sadtler handbook of proton NMR spectra [o] (1978)
Texts, Encyclopedias and Background Information
Dictionaries & Encyclopedias
Books, Reviews & Texts:
- Annual reports on NMR spectroscopy (v. 1-56, incomplete coverage; v. 1-2 under Annual review of NMR spectroscopy)
- Characteristic frequencies of chemical groups in the infra-red (mostly organic)
- Handbook of NMR spectral parameters: tabulated high resolution chemical shifts and coupling constants for organic compounds according to spin system
- Handbook of spectroscopy(1974)
"Information on the major fields of spectroscopy ... NMR, IR Raman, UV (absorption and fluorescence), ECSA, X-ray (absorption, diffraction, fluorescence), mass spect, atomic absorption, flame photometry, emmission spectrography, flame spectroscopy ... mostly dedicated to providing a reference for the spectroscopic data available on the most important materials in the particular field."
- Infrared and Raman characteristic group frequencies: tables and charts
- Infrared and Raman spectra of inorganic and coordination compounds
- Introduction to spectroscopy: a guide for students of organic chemistry
- Mass spectra correlations
- Molecular spectra and molecular structure
A 4-volume classic
- Organic electronic spectral data (1946-1980)
Yearly data from the literature
- Spectrometric identification of organic compounds
- Structure determination of organic compounds: tables of spectral data
Representative reference data for 13C NMR, 1H NMR, IR, MS and UV/Vis spectra. Contains tables of the "most relevant spectral characteristics of structural elements."