NMR spectra database
Encyclopedia
Nuclear Magnetic Resonance (NMR) spectra database is an electronic repository
of information concerning NMR spectra. The repository can be stored as a complete self contained data set or as an online repository that can be accessed and searched remotely. The form in which the data is stored ranges from line lists that can be graphically displayed to raw free induction decay
(FID) data. The data is usually annotated in a way that correlates the spectral data with the related molecular structure.
), SpecInfo on the Internet NMR is a collection of approximately 440,000 NMR spectra (organized as 13C, 1H, 19F, 31P, and 29Si NMR databases). The data are accessed via the Internet using a Java interface and are stored in a server developed jointly with BASF
. The software includes PDF report generation, spectrum prediction (database-trained and/or algorithm based), structure drawing, structure search, spectrum search, text field search, and more. Access to the databases is available to subscribers either as NMR only or combined with mass spectrometry and FT-IR data. Many of these data were also made available via ChemGate, described below. Coverage can be freely verified at Compound Search. A smaller collection of these data is still available via STN International.
. The database includes 14700 1H NMR spectra and 13000 13C NMR spectra as well as FT-IR, Raman
, ESR
, and MS data. The data are stored and displayed as an image of the processed data. Annotation is achieved by a list of the chemical shifts correlated to letters which are also used to label a molecular line drawing. Access to the database is available free of charge for noncommercial use. Users are requested not to download more than 50 spectra and/or compound information in one day. Between 1997 and February 2008 the database has been accessed more than 200 million times. T.Saito, K.Hayamizu, M.Yanagisawa and O.Yamamoto are attributed reproducibility for the NMR data.
chemical database now accepts user submitted raw NMR data. The data in accepted in the JCAMP-DX format which can be actively viewed online with the JSpecView applet or the data can be downloaded for processing with other software packages. Its unclear the number of spectra included in the ChemSpider database.
dedicated to Protein
s, Peptide
s, Nucleic Acid
s, and other Biomolecules. Stores a large variety of raw NMR data. User modified and free to access online through a browser or FTP.
of Chemical Ecology
in Jena
and Mainz University. Online access is free and user participation is encouraged. The data are available under the GNU FDL license. Contained 48057 measured spectra of, among other nuclei, 13C, 1H, 15N, 11B, 19F, 29Si, and 31P NMR as of June 9.
. This database included more than 700,000 NMR, IR and MS Spectra, spastics specific to the NMR spectra are not listed. The NMR data includes 1H,13C, 11B, 15N, 17O, 19F, 29Si, and 31P. The data were in the form of graphically displayed line lists. Access to the database could be purchased piecemeal or leased as the entire library through individual or group contracts. These data are now made available through Wiley Online Library (see above).
. The full electronic version includes a supplement of spectra not included in the paper version. In all, this database includes more than 15,000 compounds with the associated 300 MHz 1H and 75 MHz 13C spectra. The product includes the software necessary to view and handle the NMR data. This database can be purchased as a library through individual or group contracts. The spectra data appear to be stored as images of processed FID data.
(ACD/labs) is a chemoinformatics company which produces software for use in handling NMR data and predicting NMR spectra. ACD offers the Aldrich library as an add-on to their other NMR software products. It appears the ACD products may also include additional databases: HNMR DB, CNMR DB, FNMR DB, NNMR DB, and PNMR DB. These databases can be either be purchased or leased as libraries through individual or group contracts.
Database
A database is an organized collection of data for one or more purposes, usually in digital form. The data are typically organized to model relevant aspects of reality , in a way that supports processes requiring this information...
of information concerning NMR spectra. The repository can be stored as a complete self contained data set or as an online repository that can be accessed and searched remotely. The form in which the data is stored ranges from line lists that can be graphically displayed to raw free induction decay
Free induction decay
In Fourier Transform NMR, free induction decay is the observable NMR signal generated by non-equilibrium nuclear spin magnetisation precessing about the magnetic field ....
(FID) data. The data is usually annotated in a way that correlates the spectral data with the related molecular structure.
Line list
The form in which most NMR is described in literature papers. It is common for databases to display line lists graphically in a manner that is similar to how processed spectra might appear. These line list however lack first and higher order splitting, satellites from low abundance isotopes like carbon or platinum, as well as the information concerning line width and other informative aspects of line shape. The advantage of a line list is that it requires a minimal amount of memory.Processed image
Once an FID is processed into a spectrum it can be converted into an image that usually takes up less memory than the FID. This method requires more memory than a line list but supplies the user with considerably more information. The processed image has less information that a raw FID but it also take less memory and is easily displayed in browsers and requires no specialty data handling software.Raw free induction decay (FID) file
The data obtained when performing the experiment are stored according to the formatting preferences of the instrument manufacturer. This data format contains the most information and requires the most storage space. Since there are no applications for viewing FIDs in browsers the FID must be downloaded and subsequently processed. A variety of commercial and free of software programs allow users to process FID data into useful spectra once the FID file is stored on their computer.Methods to search databases
Not all databases can be searched every way but these are search methods commonly available.- Compound name May include official IUPAC names and common names.
- Molecular Formula Either an exact formula or a range.
- Molecular Structure This method requires a molecular editor interface.
- Registration number Commonly the CAS Registry NumberCAS registry numberCAS Registry Numbersare unique numerical identifiers assigned by the "Chemical Abstracts Service" toevery chemical described in the...
but most databases also have their own numbering scheme. - Peak Range or other spectral characteristics The user numerically enters data related to a spectra of an unknown compound. This data is used to for compounds which share the shifts within specified constraints. This allows users to locate the exact compound or molecules with similar functional groups.
- Spectra Search Software is used to search a database for spectra that resemble the a submitted spectra.
SpecInfo on the Internet - NMR
Available through Wiley Online Library (John Wiley & SonsJohn Wiley & Sons
John Wiley & Sons, Inc., also referred to as Wiley, is a global publishing company that specializes in academic publishing and markets its products to professionals and consumers, students and instructors in higher education, and researchers and practitioners in scientific, technical, medical, and...
), SpecInfo on the Internet NMR is a collection of approximately 440,000 NMR spectra (organized as 13C, 1H, 19F, 31P, and 29Si NMR databases). The data are accessed via the Internet using a Java interface and are stored in a server developed jointly with BASF
BASF
BASF SE is the largest chemical company in the world and is headquartered in Germany. BASF originally stood for Badische Anilin- und Soda-Fabrik . Today, the four letters are a registered trademark and the company is listed on the Frankfurt Stock Exchange, London Stock Exchange, and Zurich Stock...
. The software includes PDF report generation, spectrum prediction (database-trained and/or algorithm based), structure drawing, structure search, spectrum search, text field search, and more. Access to the databases is available to subscribers either as NMR only or combined with mass spectrometry and FT-IR data. Many of these data were also made available via ChemGate, described below. Coverage can be freely verified at Compound Search. A smaller collection of these data is still available via STN International.
Spectral Database for Organic Compounds (SDBS)
A database developed and maintained by Japanese' National Institute of Advanced Industrial Science and TechnologyNational Institute of Advanced Industrial Science and Technology
The , or AIST, is a Japanese research facility headquartered in Tokyo, and most of the workforce is located in Tsukuba Science City, Ibaraki, and in several cities throughout Japan. The institute is managed to integrate scientific and engineering knowledge to address socio-economic needs...
. The database includes 14700 1H NMR spectra and 13000 13C NMR spectra as well as FT-IR, Raman
Raman
In the Indo-Iranian world Raman is:*one of the names of the Hindu God Rama*an important divinity in Zoroastrianism----Raman may refer to*Chandrasekhara Venkata Raman, Indian physicist and Nobel laureate, discoverer of Raman scattering...
, ESR
Electron paramagnetic resonance
Electron paramagnetic resonance or electron spin resonance spectroscopyis a technique for studying chemical species that have one or more unpaired electrons, such as organic and inorganic free radicals or inorganic complexes possessing a transition metal ion...
, and MS data. The data are stored and displayed as an image of the processed data. Annotation is achieved by a list of the chemical shifts correlated to letters which are also used to label a molecular line drawing. Access to the database is available free of charge for noncommercial use. Users are requested not to download more than 50 spectra and/or compound information in one day. Between 1997 and February 2008 the database has been accessed more than 200 million times. T.Saito, K.Hayamizu, M.Yanagisawa and O.Yamamoto are attributed reproducibility for the NMR data.
ChemSpider
ChemSpiderChemSpider
ChemsSpider is a free chemical database, owned by the Royal Society of Chemistry.-Database:The database contains more than 26 million unique molecules from over 400 data sources including those listed below.* A-L: EPA DSSTox, U.S...
chemical database now accepts user submitted raw NMR data. The data in accepted in the JCAMP-DX format which can be actively viewed online with the JSpecView applet or the data can be downloaded for processing with other software packages. Its unclear the number of spectra included in the ChemSpider database.
Biological Magnetic Resonance Data Bank (BioMagResBank or BMRB)
A Database sponsored by the Department of Biochemistry at the University of Wisconsin–MadisonUniversity of Wisconsin–Madison
The University of Wisconsin–Madison is a public research university located in Madison, Wisconsin, United States. Founded in 1848, UW–Madison is the flagship campus of the University of Wisconsin System. It became a land-grant institution in 1866...
dedicated to Protein
Protein
Proteins are biochemical compounds consisting of one or more polypeptides typically folded into a globular or fibrous form, facilitating a biological function. A polypeptide is a single linear polymer chain of amino acids bonded together by peptide bonds between the carboxyl and amino groups of...
s, Peptide
Peptide
Peptides are short polymers of amino acid monomers linked by peptide bonds. They are distinguished from proteins on the basis of size, typically containing less than 50 monomer units. The shortest peptides are dipeptides, consisting of two amino acids joined by a single peptide bond...
s, Nucleic Acid
Nucleic acid
Nucleic acids are biological molecules essential for life, and include DNA and RNA . Together with proteins, nucleic acids make up the most important macromolecules; each is found in abundance in all living things, where they function in encoding, transmitting and expressing genetic information...
s, and other Biomolecules. Stores a large variety of raw NMR data. User modified and free to access online through a browser or FTP.
NMRShiftDB
The NMRDShiftDB features a graphically displayed line list data. The data are hosted by a distributed database with nodes at the Max Planck InstituteMax Planck Society
The Max Planck Society for the Advancement of Science is a formally independent non-governmental and non-profit association of German research institutes publicly funded by the federal and the 16 state governments of Germany....
of Chemical Ecology
Max Planck Institute for Chemical Ecology
The Max Planck Institute for Chemical Ecology is located on the Beutenberg campus in Jena, Germany. It was founded in March 1996, and moved into new buildings in 2002. It is one of 80 institutes of the Max Planck Society ....
in Jena
Jena
Jena is a university city in central Germany on the river Saale. It has a population of approx. 103,000 and is the second largest city in the federal state of Thuringia, after Erfurt.-History:Jena was first mentioned in an 1182 document...
and Mainz University. Online access is free and user participation is encouraged. The data are available under the GNU FDL license. Contained 48057 measured spectra of, among other nuclei, 13C, 1H, 15N, 11B, 19F, 29Si, and 31P NMR as of June 9.
ChemGate
A database that was developed and maintained by the publisher John Wiley & SonsJohn Wiley & Sons
John Wiley & Sons, Inc., also referred to as Wiley, is a global publishing company that specializes in academic publishing and markets its products to professionals and consumers, students and instructors in higher education, and researchers and practitioners in scientific, technical, medical, and...
. This database included more than 700,000 NMR, IR and MS Spectra, spastics specific to the NMR spectra are not listed. The NMR data includes 1H,13C, 11B, 15N, 17O, 19F, 29Si, and 31P. The data were in the form of graphically displayed line lists. Access to the database could be purchased piecemeal or leased as the entire library through individual or group contracts. These data are now made available through Wiley Online Library (see above).
Aldrich NMR Library
A portion of this database is still available in a three volume print version from AldrichAldrich
-Places:In the United States:*Aldrich, Minnesota*Aldrich Township, Minnesota*Aldrich, Missouri*Aldrich, New York-People:Surname*Bess Streeter Aldrich, American author*Chester Hardy Aldrich, Governor of Nebraska*Chester Holmes Aldrich, American architect...
. The full electronic version includes a supplement of spectra not included in the paper version. In all, this database includes more than 15,000 compounds with the associated 300 MHz 1H and 75 MHz 13C spectra. The product includes the software necessary to view and handle the NMR data. This database can be purchased as a library through individual or group contracts. The spectra data appear to be stored as images of processed FID data.
ACD/Labs
Advanced Chemistry DevelopmentAdvanced Chemistry Development
ACD/Labs Advanced Chemistry Development, Inc., develops desktop and enterprise software solutions for chemical, biochemical, and pharmaceutical research and development.-Areas of expertise:...
(ACD/labs) is a chemoinformatics company which produces software for use in handling NMR data and predicting NMR spectra. ACD offers the Aldrich library as an add-on to their other NMR software products. It appears the ACD products may also include additional databases: HNMR DB, CNMR DB, FNMR DB, NNMR DB, and PNMR DB. These databases can be either be purchased or leased as libraries through individual or group contracts.