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Spectral databases

Spectral databases

List of online available stectral databases for all kinds of spectroscopic techniques: NMR, IR, UV/VIS, Raman, Atomic, ESR etc.

Further information categories about related topics are listed in the navigation menu on the left side of these page.

[Det] [Soft] [eBook]



Additional Absorbance Spectra
By CAS number, chemical name or chemical symbol. EPA, USA - [e]

AEDC Calculated Spectra
THe database was established as a means of archiving and dissemination of spectra and spectroscopic data of species of interest to the pollution monitoring and gas diagnostics community. EPA, USA - [e]

AEDC Measured Spectra
The database was established as a means of archiving and dissemination of spectra and spectroscopic data of species of interest to the pollution monitoring and gas diagnostics community. EPA, USA - [e]

AEDC/EPA spectral database
… was established as a means of archiving and dissemination of spectra and spectroscopic data of species of interest to the pollution monitoring and gas diagnostics community. EPA - [e]

ASTER spectral library
A compilation of almost 2000 spectra of natural and man made materials. - [e]

Atomic Spectra Database
Standard Reference Database #78. The spectroscopic data may be selected and displayed according to wavelengths or energy levels. NIST, USA - [e]

Atomic Spectral Line Broadening Bibliographic Database
... contains references to publications that include numerical data, general information, comments, and reviews on atomic line broadening and shifts. NIST (USA) [e]. NIST, USA - [e]

Atomic spectral line database
Kurucz Atomic Line Database. Havard - [e]

Atomic Spectroscopic Data
... contains critically evaluated NIST data for radiative transitions and energy levels in atoms and atomic ions. NIST, USA - [e]

Atomic Transition Probability Bibliographic Database
... contains references to publications that include numerical data, comments, and reviews on atomic transition probabilities (oscillator strengths, line strengths, or radiative lifetimes). NIST, USA - [e]

BioMagResBank - BMRB
A Repository for Data from NMR Spectroscopy on Proteins, Peptides, and Nucleic Acids. University of Wisconsin, USA - [e]

An Atomic Database for Spectroscopic Diagnostics of Astrophysical Plasmas - [e]

Cologne Database for Molecular Spectroscopy
The files in the Entries section contain predictions for atoms and molecules of astrophysical and atmospheric interest as well as some documentation on which data have been used for the predictions. CDMS, Germany - [e]

... stands for Computed Spectral Data 3D-Visualization and is an online service for the calculation and visualization of Infrared and Raman spectra and their corresponding normal modes - [e]

Cosmic Ice Laboratory
Infrared Spectral Database. The spectra are used to identify products of chemical reactions in ices found in the Solar System and the interstellar medium. NASA, USA - [e]

Diatomic Spectral Database
These tables represent the first part of a series of critical reviews on the microwave spectra of molecules. NIST, USA - [e]

Drug Standards Infrared Spectral Library
Infrared Spectral Library of Controlled and Non-Controlled Drug Standards Using Internal Reflection Spectroscopy - [e]

EPA - TTN EMC - Spectral Database
This database was established as a means of archiving and dissemination of spectra and spectroscopic data of species of interest to the pollution monitoring and gas diagnostics community. EPA, USA - [e]

EPA Reference Absorbance Spectra
The spectra listed here were created from the interferograms in the EPA Reference Spectra Interferogram section - [e]

EPA Reference Spectra Interferograms
Listed below are the interferograms from which the EPA Reference Absorbance Spectra were created - [e]

FDM Reference Spectra Databases
Infrared, Mass, NIR and Raman spectra, and search software, for your laboratory, library or office - [e]

... is a unique web site dedicated to providing analytical chemists with on-line access to high quality FTIR and Raman spectral libraries - [e]

IR-Spectra of Gases. Ansyco - [d]

GC-EIMS of Partially Methylated Alditol Acetates
CCRC Spectral Databases - [e]

GEISA spectroscopic database
Management and Study of Atmospheric Spectroscopic Information - [e]

Hydrocarbon Spectral Data
Two types of tables are presented for each molecular species. The first tables contain the derived molecular constants for each isotopic form which has been studied, and the table following these constant tables contains the observed microwave spectral transition frequencies for all isotopic forms and vibrational states for which data are available.. NIST, USA - [e]

Ice analogs database
This database contains the infrared spectra of laboratory analogs of interstellar ices - [e]

Infrared Spectra of paints and coatings
In this page a selection of IR spectra of various paint and coating materials registered at UT Testing Centre and UT Department of Chemistry can be found - [e]

Infrared and Raman Spectroscopy Literature Database - [e]

Mass spectral databases
Simple search of mass spectral databases - [e]

The Metabolite Database is a repository for mass spectral metabolite data. All metabolites are neutral or free acids. Scripps, USA - [e]

Microwaves - Molecular Spectral Databases
Each of the databases covers primarily the microwave region with some data available for the radio frequency region. NIST, USA - [e]

Mineral Raman DataBase
University of Parma - [e]

Mineral Spectroscopy Server
This server provides information about mineralogy and is primarily dedicated to providing information about color in minerals and access to data on Mineral Absorption Spectra in the visible and infrared regions of the spectrum and Raman spectra of minerals. California Institute of Technology - [e]

RRUFF Project: website containing an integrated database of Raman spectra, X-ray diffraction and chemistry data for minerals - [e]

Minerals Raman Spectra
Handbook of Minerals Raman Spectra - [e]

Molecular Gasphase Documentation - [e]

Molecular Spectral Databases
Three databases of diatomic, triatomic, and hydrocarbon molecules. NIST, USA - [e]

Molecular Spectral Databases - References Search
The search covers many types of molecules, including diatomics, triatomics, and hydrocarbons. NIST, USA - [e]

mslib - Mass Spectrometry Database Committee
The committee was set up to coordinate the generation of reliable mass spectra of new drugs and metabolite standards, and to make these available to the profession on a timely basis - [e]

NIST Chemistry WebBook
NIST Standard Reference Database Number 69 - [e]

NMR spectroscopy
Nmrdb.org - [e]

… is a NMR database (web database) for organic structures and their nuclear magnetic resonance (nmr) spectra - [e]

Vapor phase infrared spectral library - [e]

Optical Properties Spectra
. OMLC, USA - [e]

Organic Compounds
Spectral Database for Organic Compounds, SDBS - [e]

Organic Compounds
Spectral Database for Organic Compounds, SDBS - [e]

Photochemistry Database
Science-softCon UV/Vis Spectra Data Base - [e]

pH-spectra Database
Theoprax-Research - [e]

Polymer Science Learning Center Spectral Database
PSLC Spectral Database - [e]

Raman Spectra Database of Minerals and Inorganic Materials
Raman spectra, X-ray diffraction and chemistry data for minerals, RRUFF Sample Data - [e]

Raman spectra of minerals
Handbook of Minerals Raman Spectra - [e]

Raman Spectroscopic Library of Natural and Synthetic Pigments
Fifty-six pigments have yielded high quality spectra and these have been arranged here, by colour, into a spectroscopic library for reference purposes. UCL - [e]

S.T. Japan-Europe
A broad range of FTIR, ATR-FTIR, Raman, and NIRNEW spectral libraries - [d, e]

Integrated Spectral Data Base System for Organic Compounds. AIST, Japan - [e]

SpecInfo on the Internet
. Wiley - [e]

Spectra Database
… hosted at the University of Arizona. An Interactive Exploratory Database - [e]

Spectroscopic Databases
NMR Databases; MS Databases; UV-Vis & IR Databases. ACD Labs, USA - [e]

Spectroscopic Tools
Online - [d, e]

Spektroskopie online
. University of Potsdam, Germany - [d, e]

THz Spectral Database
. NIST, USA - [e]

Triatomic Spectral Database
. NIST, USA - [e]

USGS Digital Spectral Library
Spectra of minerals, mixtures, artificial, liquids and volatiles and vegetation, each with documentation - [e]

X-ray Photoelectron Spectroscopy Database
The NIST X-ray Photoelectron Spectroscopy (XPS) Database gives easy access to the energies of many photoelectron and Auger-electron spectral lines - [e]

Xyloglucan Oligosaccharide NMR Database
CCRC Spectral Databases - [e]

[Det] [Soft] [eBook]


Software and Programs

With the Academic Edition of KnowItAll, you can have it all and know it all for free - draw structures, perform IR and Raman functional group analysis, and generate high-quality reports. Bio-Rad - [e]

[Det] [Soft] [eBook]


Books Online, eBooks

Atomic Spectroscopic Data
Handbook of Basic Atomic Spectroscopic Data. NIST - [e]

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Spectral databases
Spectral databases, chemistry, spectroscopy
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Related Books and Scientific Literature: Spectral databases:


Manfred Hesse, Herbert Meier, Bernd Zeeh, and Richard Dunmur

Spectroscopic Methods in Organic Chemistry

Spectroscopic Methods in Organic Chemistry covers all aspects of modern spectroscopic methodology. It provides the necessary equipment for the application of spectroscopic methods in organic chemistry, as required as part of chemistry courses in all universities. The following methods are explained and examples given: UV/Vis Spectroscopy, derivative Spectroscopy, chirooptical methods CD and ORD, aggregated molecules, charge transfer complexes, conjugated oligomers Infrared (IR) and Raman Spectroscopy, Fourier transform IR spectroscopy, and GC/IR combination methods and more.

The layout and many tables help to introduce the reader to spectroscopy. The extensive and thorough approach makes the text the first choice both as a companion for the professional chemists and as a refresher course in practical spectroscopy.

Thieme; 2007


Dudley Williams, Ian Fleming

Spectroscopic Methods in Organic Chemistry

This book concentrates on the practical aspects of using spectroscopic techniques to solve structural problems. It is written at a level for an advanced undergraduate or graduate course in applied spectroscopy. It describes the uses of the four spectroscopic methods: UV, IR, NMR and Mass Spectra in organic chemistry.

McGraw Hill Higher Education; 2011


Friedrich Siebert, Peter Hildebrandt

Vibrational Spectroscopy in Life Science

The authors describe basic theoretical concepts of vibrational spectroscopy, address instrumental aspects and experimental procedures, and discuss experimental and theoretical methods for interpreting vibrational spectra. It is shown how vibrational spectroscopy provides information on general aspects of proteins, such as structure, dynamics, and protein folding. In addition, the authors use selected examples to demonstrate the application of Raman and IR spectroscopy to specific biological systems, such as metalloproteins, and photoreceptors. Throughout, references to extensive mathematical and physical aspects, involved biochemical features, and aspects of molecular biology are set in boxes for easier reading.

Wiley-VCH; 2008

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