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Metabolite identification and quantification (NMR-based metabolomic analysis)

Identification and quantification programs for NMR-based metabolomic analysis.

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,…

Spincouple
Web

Spincouple

Allows metabolic annotation and assignment of peak data detected in 2D-Jres…

Allows metabolic annotation and assignment of peak data detected in 2D-Jres nuclear magnetic resonance (NMR) spectra. Spincouple performs quantitative analysis, enabling the absolute quantification…

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.

PRIMe
Dataset

PRIMe Platform for RIKEN Metabolomics

Allows to search and analyze ranging from metabolomics to transcriptomics.…

Allows to search and analyze ranging from metabolomics to transcriptomics. PRIMe represents a web service which measures standard metabolites by means of multi-dimensional nuclear magnetic resonance…

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…

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.

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.

MetaboHunter
Web

MetaboHunter

Identifies metabolites in H-NMR spectra of complex mixtures. MetaboHunter is a…

Identifies metabolites in H-NMR spectra of complex mixtures. MetaboHunter is a web-server application based on two manually curated reference libraries. The software provides three distinct methods:…

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…

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…

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.

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…

CCPN Metabolomics
Desktop
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…

IQMNMR
Desktop

IQMNMR

Allows users to identify and quantify metabolites from free induction decay…

Allows users to identify and quantify metabolites from free induction decay (FID) input data. IQMNMR is a package that provides an automated method which create prior knowledge data sets of targeted…

MetaboQuant
Desktop

MetaboQuant

A tool allowing accurate quantification from NMR spectra including outlier…

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

SENECA
Desktop

SENECA

Features an evolutionary algorithm for structure elucidation and is available…

Features an evolutionary algorithm for structure elucidation and is available as a graphical user interface (GUI) client or as a stand-alone command-line executable. The SENECA system is an…

G T A T C G C T A
nmrglue
Desktop

nmrglue

Allows users to handle multidimensional nuclear magnetic resonance (NMR) data.…

Allows users to handle multidimensional nuclear magnetic resonance (NMR) data. Nmrglue is a module whose main functions are reading, writing, and interacting with spectral data from multiple commons…

rDolphin
Desktop

rDolphin

Allows users to visualize how signals are quantified in a model spectrum.

Allows users to visualize how signals are quantified in a model spectrum.

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.

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.

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.

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.

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…

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