Spectral databases

List of spectral databases.


A spectra database is a collection of data that has been recorded with special spectroscopic methods. A single spectrum serves the comparison with the own data, for example, to identify a substance or elucidate a structure.

The individual databases are organized differently, some depend on the spectroscopic technique - others are ordered by classes of compounds or applications.

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

For more information about spectroscopic methods and techniques, see spectroscopy.



Content:


Details
Software and Programs
Books Online, eBooks



Details


Additional Absorbance Spectra
By CAS number, chemical name or chemical symbol. EPA, USA

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

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

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

ASTER spectral library
A compilation of almost 2000 spectra of natural and man made materials.

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

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

Atomic spectral line database
Kurucz Atomic Line Database. Havard

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

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

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

CHIANTI
An Atomic Database for Spectroscopic Diagnostics of Astrophysical Plasmas

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

ComSpec3D
... 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

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

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

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

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

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

EPA Reference Spectra Interferograms
Listed below are the interferograms from which the EPA Reference Absorbance Spectra were created

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

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

Gases
IR-Spectra of Gases. Ansyco

GC-EIMS of Partially Methylated Alditol Acetates
CCRC Spectral Databases

GEISA spectroscopic database
Management and Study of Atmospheric Spectroscopic Information

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

Ice analogs database
This database contains the infrared spectra of laboratory analogs of interstellar ices

IRSLDB
Infrared and Raman Spectroscopy Literature Database

Mass spectral databases
Simple search of mass spectral databases

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

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

Mineral Raman DataBase
University of Parma

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

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

Minerals Raman Spectra
Handbook of Minerals Raman Spectra

MOGADOC
Molecular Gasphase Documentation

Molecular Spectral Databases
Three databases of diatomic, triatomic, and hydrocarbon molecules. NIST, USA

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

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

NIST Chemistry WebBook
NIST Standard Reference Database Number 69

NMR spectroscopy
Nmrdb.org

Nmrshiftdb2
is a NMR database (web database) for organic structures and their nuclear magnetic resonance (nmr) spectra

Northwest-Infrared
Vapor phase infrared spectral library

Optical Properties Spectra
. OMLC, USA

Organic Compounds
Spectral Database for Organic Compounds, SDBS

Organic Compounds
Spectral Database for Organic Compounds, SDBS

Photochemistry Database
Science-softCon UV/Vis Spectra Data Base

pH-spectra Database
Theoprax-Research

Polymer Science Learning Center Spectral Database
PSLC Spectral Database

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

Raman spectra of minerals
Handbook of Minerals Raman Spectra

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

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

SDBS
Integrated Spectral Data Base System for Organic Compounds. AIST, Japan

SpecInfo on the Internet
. Wiley

Spectra Database
hosted at the University of Arizona. An Interactive Exploratory Database

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

Spectroscopic Tools
Online

Spektroskopie online
. University of Potsdam, Germany

THz Spectral Database
. NIST, USA

Triatomic Spectral Database
. NIST, USA

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

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

Xyloglucan Oligosaccharide NMR Database
CCRC Spectral Databases



Software and Programs


KnowItAll
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



Books Online, eBooks


Atomic Spectroscopic Data
Handbook of Basic Atomic Spectroscopic Data. NIST




Related Books and Scientific Literature: Spectral databases


Book recommendation

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


Book recommendation

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


Book recommendation

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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Entries: 66

Last update 12.08.2015

Keywords: Spectral databases, chemistry, spectroscopy



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