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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

Click the icons of the schema to view tools

NMR-based metabolomics workflow schema

Most recent bioinformatics tools

LipSpin
Desktop

LipSpin

Profiles proton nuclear magnetic resonance spectroscopy (1H-NMR) spectra of…

Profiles proton nuclear magnetic resonance spectroscopy (1H-NMR) spectra of lipid extracts in a semiautomatic manner. LipSpin is useful for metabolomics assays. It offers functions to prepare and…

AQuA
Desktop

AQuA Automated Quantification Algorithm

Accounts for signal interferences in complex experimental spectra typically…

Accounts for signal interferences in complex experimental spectra typically observed in metabolomics studies. AQuA is able to reduce the amount of nuclear magnetic resonance (NMR) spectral data used…

ANATOLIA
Desktop

ANATOLIA ANAlysis of TOtal LIneshApe

Allows spectra total line shape analysis of nuclear magnetic resonance (NMR)…

Allows spectra total line shape analysis of nuclear magnetic resonance (NMR) spectra. ANATOLIA is a program that fits experimental 1D NMR spectra, on the basis of quantum mechanical formalism. The…

Standard…
Dataset

Standard Spectrum Search

Provides access to standard lists stored in the PRIMe database. Standard…

Provides access to standard lists stored in the PRIMe database. Standard Spectrum Search is a database that is part of the PRIMe project, which performs standard measurements of metabolites by means…

Most popular analytical software and databases

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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