Spectroscopy
 

H. Lohninger
Spectral Data Bases and Interpretation Systems

Comprehensive Table of Spectroscopic Databases
 

The table below contains an alphabetical list of spectroscopic databases for which information on the Internet is available. Such a list must be necessarily incomplete. If you know of some database which is not contained in this list, please send me the URL of it in order to include it.
 
 

Name of Product  short description
AAFS MSDC Database about 1600 mass spectra
ACD/CNMR DB ACD/CNMR DB is a powerful option for CNMR Predictor. ACD/CNMR DB is a user-accessible internal data base of 58,000 structures - including original references, molecular formula, molecular weight, IUPAC name --which can be searched, viewed and printed out. 
ACD/HNMR DB 3.0 1H NMR, 300 000 experimental chemical shifts, 50 000 coupling constants for 50 000 structures
ACD 19F NMR Prediction and Database ACD prediction algorithms are based on an internal database of over 11 000 structures and associated 19F shift values.
ACD 31P NMR Prediction and Database ACD prediction algorithms are based on an internal database of over 9 000 structures and associated 31P shift values. 
Aldrich FT-IR Vapor Phase Library 5,010 FT-IR spectra; contains gas phase spectra collected by Aldrich using a GC interface to ensure chromatographically pure samples. 
Aldrich FT-IR Condensed Phase Library 18,500 FT-IR spectra; this collection contains the most common chemicals found in the Aldrich Catalog Handbook of Fine Chemicals. Acquired by Aldrich and processed by Nicolet, this is the largest collection of spectra collected entirely by FT-IR instrumentation. 
Aldrich FT-Raman Condensed Phase Library 14,033 FT-Raman spectra; includes spectra of common chemicals, representatives of major functional groups and combinations of functional groups, which are most likely to be observed in academic chemistry laboratories. 
AntiBase AntiBase is a world class collection of information relevant to the identification of microbiological natural compounds conveniently stored in a database system. The datafields are rich and information retrieval is easy.. 
> 20.000 compounds

The data in AntiBase have been collected from the primary and secondary literature and then carefully checked and validated. AntiBase includes descriptive data (molecular formular and mass, elemental composition, CAS registry number); physico-chemical data (melting point, optical rotation); spectroscopic data (UV, 13C-NMR, IR and mass spectra); biological data (pharmacological activity, toxicity); information on origin and isolation and a summary of literature sources

BMRB Biological NMR Data The BMRB database contains NMR chemical shifts derived from proteins and peptides, reference data, amino acid sequence information, and data describing the source of the protein and the conditions used to study the protein. In constructing the database, proteins and larger peptides have been given priority. Shift assignments for hemes, cofactors, and substrates of a protein are also included, when they are reported as part of a complex. The July 31, 1995 release of the database contains over 94,000 unique chemical shifts including more than 6,000 13C shifts and
4,000 15N shifts. An additional 30,000 stereospecific ambiguous chemical shifts are available. The present form of the database is described in the publication "A Relational Database for Sequence-Specific Protein NMR Data", B.R. Seavey, E.A. Farr, W.M. Westler, and J.L. Markley, J. Biomol. NMR 1, 217-236 (1991). 
CSEARCH 13C 80000 spectra
31P 6000 spectra
15N 5000 spectra
19F 5000 spectra
11B 9000 spectra
O17 5000 spectra
David Sullivan FT-IR Library About 100 FT-IR spectra for free download.
EPA  FT-IR Reference Spectra Approx. 350 FT-IR reference spectra of about 100 hazardous air pollutants. 
EPA FT-IR Vapor Phase Library Collection of 3297 FT-IR spectra. The original spectra were measured at 4 cm-1 resolution and stored from 4003.55 to 449.41 cm-1. 
FBI FT-IR Fibers Library About 50 FT-IR spectra of fibers. These spectra were measured as part of an FBI project to determine the usefulness of FT-IR spectral library searching algorithms for identification of fibers. The results and discussion were published (Spectrochimica Acta, V.46, p.1513, 1991)
FDM FTIR Spectra of Polymers and Polymer Additives 580 spectra
FDM FTIR Spectra of Surfactants 430 spectra
FDM FTIR Spectra of Organic Compounds 950 spectra
FDM FTIR Spectra of Minerals and Inorganic Compounds 310 spectra
FDM FTIR Spectra of Drugs / Canadian Forensic FTIR Spectra 3750 spectra
FDM VP FTIR Spectra of Organic Compounds 5220 spectra
Galactic Spectra Online Spectra Online is a FREE searchable database containing over 6,000 spectra of IR, MS, NMR (proton, carbon and other nuclei), UV/VIS and NIR spectra. The database can be searched by compound/material name, CAS number, Molecular formula and other physical properties.  Users can view the spectra in their browser or download them in SPC format.
JINNO Drug Database about 80 UV/VIS spectra of drugs
JINNO PAH Data Base approx. 50 UV/VIS spectra of PAHs (Polycyclic Aromatic Hydrocarbons)
JICST Mass Spectral Database about 800 mass spectra available online
MassLib Chemical Concepts offers a variety of MS Reference Data:
- NIST (4th Ed., >64.000 spectra)
- Wiley Registry (6th Ed., >220.000 spectra) 
- Chemical Concepts Quality Collection (4. Ed., >40.000 spectra)
- Geo/petrochemical compounds; Biomarkers (2. Ed., 1.100 spectra)
- Selected Steroids (1st Ed., >500 spectra) 
- Volatile Compounds in Food (2nd Ed., >1.600 spectra)
- Drugs, Pharmaceuticals and Metabolites (1st Ed., 2.200 spectra) 
- Androstanes (1st Edition, 2,000 spectra)
NIST WebBook IR spectra for over 5000 compounds. 
Mass spectra for over 10,000 compounds. 
Electronic / vibrational spectra for over 2000 compounds.
NIST/EPA/NIH Mass Spectral Library 107,886 compounds 
129,136 mass spectra
Public database of NMR spectra about 30 13C and 1H spectra
Sadtler Condensed Phase IR Standards Database The Sadtler Condensed Phase IR Standards Database is the world's largest database of infrared reference spectra of organic compounds, containing data on 75,620 different chemical compounds. Sadtler has added to the collection to  ensure that new and exciting compounds are available to the infrared community, joining the thousands of classical organic compounds and chemical building blocks. 
Sadtler Vapor Phase IR Standards This database is a collection of 9,200 vapor phase spectra of pure compounds. The database is made available for GC-IR and TGA-IR applications. The compounds were examined at temperatures ranging from 25 °C to 300 °C, depending on the vaporization temperature required for the particular compound and its chemical stability. Thermally sensitive compounds such as esters and acid chlorides were measured at the lowest possible cell temperature to reduce oxidation or thermal decomposition while the reference spectra were being measured.
SDBS Integrated Spectral Data Base System for Organic Compounds:
MS  (ca 19,000 spectra) 
13C NMR (ca 10,200 spectra)
Compound Dictionary  (30,000 compounds) 
1H NMR (ca 11,500 spectra) 
ESR (ca  1,300 spectra)
IR (ca 47,000 spectra) 
Raman (ca  3,500 spectra) 
SpecInfo More than 500,000 spectra are available from Chemical Concepts which can be used in flexible combination with user data organized in separated databases. Adding new user data is easy as SpecInfo 3 can import data directly in many different spectrometer formats.
13C-NMR (200000 spectra)
1H-NMR (4000 spectra)
15N (1000 spectra)
17O (800 spectra)
19F (23500 spectra)
31P (16000 spectra)
Mass Spectra  (360000 spectra)
IR (24000 spectra)
NIR (4000 spectra)
SpecLib SpecLib is a spectrum library which contains the 800+ spectra contained in SpecTool plus additional 2,400+ spectra covering all important branches of organic chemistry (>550 MS, >550 H-NMR-, >550 C-NMR-, >440 IR-, >1,000 UV/vis-spectra. SpecLib can be used as a stand-alone application or as a supplementary library for SpecTool
USCA UV/VIS spectra about 40 UV/VIS spectra of dyes and indicators
Wiley AccessPak 275,000 reference spectra on CD-ROM ready for drop-in use on practically any GC/MS or MS data system - The Wiley Registry of Mass Spectral Data.