NMR-based metabolomic analysis

Elucidation of the chemical composition of biological samples is a main focus of systems biology and metabolomics. Because nuclear magnetic resonance (NMR) spectroscopy is a rich source of molecular information, it has a unique potential for this task.

NMR-based metabolomics steps

NMR-based metabolomics workflow

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NMR-based metabolomics workflow schema

Most recent bioinformatics tools

OXSA
Desktop

OXSA OXford Spectroscopy Analysis

Manages DICOM spectroscopy data analysis. OXSA includes (i) visualization of 1,…

Manages DICOM spectroscopy data analysis. OXSA includes (i) visualization of 1, 2 and 3D-resolved spectroscopy data volumes of interest (VOIs) overlaid on anatomical localizer images (ii) a robust…

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…

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…

Most popular analytical software

Metabolab
Desktop

Metabolab

Facilitates Nuclear Magnetic Resonance (NMR) data processing by providing…

Facilitates Nuclear Magnetic Resonance (NMR) data processing by providing automated algorithms for processing series of spectra in a reproducible fashion. MetaboLab provides an intuitive software for…

CAVER
Desktop

CAVER

Provides rapid, accurate and fully automated calculation of tunnels and…

Provides rapid, accurate and fully automated calculation of tunnels and channels in static structures. The molecules amendable to analysis of CAVER include proteins, nucleic acids or inorganic…

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