Identification and quantification programs for NMR-based metabolomic analysis.

BQuant
Desktop

BQuant Bayesian Quantification

A probabilistic approach Bayesian Quantification for fully automated…

A probabilistic approach Bayesian Quantification for fully automated database-based identification. BQuant also automated quantification of metabolites in local regions of 1H NMR spectra. It…

CIMA
Desktop

CIMA Chemical structure-Informed Metabolomics Analysis

A strategy to boost the statistical power of hypothesis testing in metabolomics…

A strategy to boost the statistical power of hypothesis testing in metabolomics by incorporating quantitative molecular descriptors for each metabolite. CIMA selects potentially informative summary…

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…

BATMAN
Desktop

BATMAN Bayesian AuTomated Metabolite Analyser for NMR data

An R package for estimating metabolite concentrations from Nuclear Magnetic…

An R package for estimating metabolite concentrations from Nuclear Magnetic Resonance spectral data using a specialised MCMC algorithm. BATMAN deconvolutes peaks from 1-dimensional NMR spectra,…

G T A T C G C T A
Focus
Desktop

Focus

A complete workflow for processing NMR metabolomics data that provides…

A complete workflow for processing NMR metabolomics data that provides efficient methodological advances both on peak alignment and metabolite identification.

MetaboQuant
Desktop

MetaboQuant

A tool allowing accurate quantification from NMR spectra including outlier…

A tool allowing accurate quantification from NMR spectra including outlier detection.

COLMAR
Web

COLMAR Complex Mixture Analysis by NMR

A suite of public web servers that facilitates complex mixture analysis by NMR.

A suite of public web servers that facilitates complex mixture analysis by NMR.

KnowItAll…
Desktop

KnowItAll Informatics System

Covers the full range of steps from raw data processing to biomarker…

Covers the full range of steps from raw data processing to biomarker identification.

MetaboHunter
Web

MetaboHunter

Identify individual metabolites in 1H-NMR spectra of complex mixtures.

Identify individual metabolites in 1H-NMR spectra of complex mixtures.

MetaboMiner
Desktop

MetaboMiner

Aids in rapid and efficient metabolite identification from complex mixtures…

Aids in rapid and efficient metabolite identification from complex mixtures using 2D NMR spectroscopy.

Newton
Desktop

Newton

A multi-platform, Java-based framework for spectral analysis of…

A multi-platform, Java-based framework for spectral analysis of multidimensional NMR data.

rNMR
Desktop

rNMR

An open source software package for visualizing and interpreting one and two…

An open source software package for visualizing and interpreting one and two dimensional NMR data.

SpinAssign
Web

SpinAssign

Provides batch-annotations of a large number of metabolites against user NMR…

Provides batch-annotations of a large number of metabolites against user NMR peaks based on our original 1H and 13C chemical-shift database.

Chenomx NMR…
Desktop

Chenomx NMR Suite

An integrated set of tools for identifying and quantifying metabolites in NMR…

An integrated set of tools for identifying and quantifying metabolites in NMR spectra.

CCPN Metabolomics
Desktop
HiRes
Desktop

HiRes High Resolution spectroscopy

Combines standard nuclear magnetic resonance (NMR) spectral processing…

Combines standard nuclear magnetic resonance (NMR) spectral processing functionalities with techniques for multi-spectral dataset analysis. HiRes contains extensive abilities for data cleansing, such…

MetaboID
Desktop

MetaboID

A software package for user-guided NMR spectral assignment. The overarching…

A software package for user-guided NMR spectral assignment. The overarching goal of the integrated toolbox of MetaboID is to centralize the one dimensional spectral assignment process, from providing…

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