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NMR spectra and databases (NMR-based metabolomic analysis)

NMR spectra and databases for NMR-based metabolomic analysis.

MMCD
Dataset

MMCD Madison-Qingdao Metabolomics Consortium Database

Provides data pertaining to biologically relevant small molecules from a…

Provides data pertaining to biologically relevant small molecules from a variety of species. MMCD is a resource that contains information on more than 20,000 metabolites and other small molecules of…

BMRB
Dataset

BMRB Biological Magnetic Resonance Bank

Provides access to data from nuclear magnetic resonance (NMR) spectroscopy.…

Provides access to data from nuclear magnetic resonance (NMR) spectroscopy. BMRB is designed to empower scientists using these data to address questions concerning a variety of macromolecular…

NMRShiftDB
Dataset

NMRShiftDB

Stores 2D and 3D organic structures and their nuclear magnetic resonance (NMR)…

Stores 2D and 3D organic structures and their nuclear magnetic resonance (NMR) spectra. NMRShiftDB is an open-access, open-submission, open-source database. It allows to search spectra, structures…

TOCCATA
Web

TOCCATA

Allows the identification of metabolites in the submillimolar concentration…

Allows the identification of metabolites in the submillimolar concentration range from (13)C-(13)C total correlation spectroscopy experiments of complex mixtures.

HITRAN
Dataset

HITRAN HIgh-resolution TRANsmission

Provides access to the latest version of high-resolution transmission molecular…

Provides access to the latest version of high-resolution transmission molecular spectroscopic database. HITRAN offers a compilation of spectroscopic parameters from which a wide variety of computer…

nmrstarlib
Desktop

nmrstarlib

Facilitates reading and writing Nuclear Magnetic Resonance (NMR)-STAR formatted…

Facilitates reading and writing Nuclear Magnetic Resonance (NMR)-STAR formatted files used by the Biological Magnetic Resonance Data Bank (BMRB) for archival of (NMR) data. The nmrstarlib package…

MetAssimulo
Desktop

MetAssimulo

Simulates datasets of realistic nuclear magnetic resonance (NMR) spectra.…

Simulates datasets of realistic nuclear magnetic resonance (NMR) spectra. MetAssimulo provides a graphical interface which aims to test data analysis techniques, hypotheses and experimental designs.…

TMDB
Dataset

TMDB Tea Metabolome database

A freely available electronic database containing detailed information about…

A freely available electronic database containing detailed information about small molecular metabolites found in tea including from different parts of tea plant and different tea products. It is…

dataChord…
Desktop

dataChord Spectrum Analyst

Provides a rapid workflow from raw Nuclear Magnetic Resonance (NMR) data to…

Provides a rapid workflow from raw Nuclear Magnetic Resonance (NMR) data to patent and publication quality output. dataChord Spectrum Analyst is a graphic application for small molecule NMR Analysis…

NMRViewJ
Desktop

NMRViewJ

Permits users to view and analyze processed Nuclear Magnetic Resonance (NMR)…

Permits users to view and analyze processed Nuclear Magnetic Resonance (NMR) data in multiple, canvas windows with correlated crosshairs and rich annotations. NMRViewJ is a graphic application for…

Spectral…
Dataset

Spectral Database for Organic Compounds SDBS

Provides access to 6 different types of spectra under a directory of organic…

Provides access to 6 different types of spectra under a directory of organic compounds.

NIST ASD
Dataset

NIST ASD NIST Atomic Spectra Database

Contains data for radiative transitions and energy levels in atoms and atomic…

Contains data for radiative transitions and energy levels in atoms and atomic ions. The NIST ASD is a database that provides data included for observed transitions and energy levels of most of the…

Spectral…
Web

Spectral Workbench

Provides a range of tools which may be used on any spectrum page to manipulate…

Provides a range of tools which may be used on any spectrum page to manipulate or analyze user’s data. Spectral Workbench is a web-based software suite for collecting spectra, using Public Lab DIY…

MDL
Web

MDL NMR Metabolomics Database of Linkoping

This is an on-line database and publically accessible depository that is…

This is an on-line database and publically accessible depository that is dedicated to the omics of small biomolecules.

BML-NMR
Dataset

BML-NMR Birmingham Metabolite Library

A collection of 3328 experimental 1D and 2D J-resolved NMR spectra of 208…

A collection of 3328 experimental 1D and 2D J-resolved NMR spectra of 208 metabolite standards.

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