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Data acquisition and data processing (NMR-based metabolomic analysis)

Data acquisition and data processing 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,…

NMRPipe
Desktop

NMRPipe

An extensive software system for processing, analyzing, and exploiting NMR…

An extensive software system for processing, analyzing, and exploiting NMR spectroscopic data.

MatNMR
Desktop

MatNMR

Provides an interface for process, analyze and visualize 1D and 2D nuclear…

Provides an interface for process, analyze and visualize 1D and 2D nuclear magnetic resonance (NMR) data. MatNMR is an extendable open source software which includes several modules that allows users…

MVAPACK
Desktop

MVAPACK

Provides NMR data processing functions, statistical scaling and normalization…

Provides NMR data processing functions, statistical scaling and normalization functions, model-building routines and validation functions to facilitate rapid data analysis in NMR chemometrics.

mQTL
Desktop

mQTL

A combined chemoinformatic approach for objective and systematic analysis of…

A combined chemoinformatic approach for objective and systematic analysis of untargeted 1H NMR-based metabolic profiles in quantitative genetic contexts. The R/Bioconductor mQTL.NMR package was…

sampleDrift
Desktop

sampleDrift

Models the kinetics of different metabolites in samples over different…

Models the kinetics of different metabolites in samples over different temperature and time conditions. sampleDrift is able to correct for pre-analytical errors. It predicts pre-centrifugation…

metabnorm
Desktop

metabnorm

A normalization approach based on a mixed model, with simultaneous estimation…

A normalization approach based on a mixed model, with simultaneous estimation of a correlation matrix.

NMRPro
Desktop

NMRPro

An extensible web component that can be easily integrated in current web…

An extensible web component that can be easily integrated in current web applications and databases, providing NMR processing and visualization functionalities. NMRPro is highly extensible to include…

jMRUI
Desktop

jMRUI

Analyses advanced time-domain of magnetic resonance spectroscopy (MRS) and…

Analyses advanced time-domain of magnetic resonance spectroscopy (MRS) and spectroscopic imaging (MRSI) data. jMRUI can significantly help the user to track the processing history performed on data.…

ProMetab
Desktop

ProMetab

A metabolomics data processing tool that converts raw Bruker NMR spectra into a…

A metabolomics data processing tool that converts raw Bruker NMR spectra into a format for multivariate chemometric analysis.

Automics
Desktop

Automics

A highly integrated platform for NMR-based metabonomics or metabolomics…

A highly integrated platform for NMR-based metabonomics or metabolomics spectral processing and data analysis.

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…

GRASS
Web

GRASS Generation, Ranking and Assignment of Saccharide Structures

Automates elucidation of regular poly- and oligomeric carbohydrate structures.…

Automates elucidation of regular poly- and oligomeric carbohydrate structures. GRASS employs a fast nuclear magnetic resonance (NMR) simulation method for rough ranking against the experimental NMR…

SpeckTackle
Desktop

SpeckTackle

A custom-tailored JavaScript charting library for spectroscopy in life…

A custom-tailored JavaScript charting library for spectroscopy in life sciences. The visualisation library SpeckTackle is freely available and targeted at life science communities that deal with…

CCPN
Desktop

CCPN Collaborative Computing Project for NMR

A software to facilitates data analysis and software integration. CCPN provides…

A software to facilitates data analysis and software integration. CCPN provides tools and knowledge to maximise the impact of the biological nuclear magnetic resonance (NMR) studies. This software…

Mnova NMR
Desktop

Mnova NMR

This vendor independent NMR software is both for the expert user requiring…

This vendor independent NMR software is both for the expert user requiring advanced functionality and for organic or synthetic chemists focused on routine processing with maximum productivity.

nmrML
Desktop

nmrML

An open mark-up language for NMR data. nmrML is currently under heavy…

An open mark-up language for NMR data. nmrML is currently under heavy development and is not yet ready for public use. The development of this standard is coordinated by Workpackage 2 of the COSMOS -…

jsNMR
Desktop

jsNMR

A lightweight NMR spectrum viewer written in JavaScript/HTML that provides a…

A lightweight NMR spectrum viewer written in JavaScript/HTML that provides a cross-platform spectrum visualizer that runs on all computer architectures including mobile devices. Experimental (and…

NMRProcFlow
Desktop
Web

NMRProcFlow

An interactive 1D NMR spectra processing tool dedicated to metabolomics. The…

An interactive 1D NMR spectra processing tool dedicated to metabolomics. The NMRProcFlow open source software provides a complete set of tools for processing and visualization of 1D NMR data, the…

icoshift
Desktop

icoshift

A tool for the alignment of spectral datasets. The icoshift tool for Matlab is…

A tool for the alignment of spectral datasets. The icoshift tool for Matlab is an open source program specifically designed for solving signal alignment problems in metabonomic NMR data analysis, but…

RNA-PAIRS
Web

RNA-PAIRS RNA Probabilistic Assignment of Imino Resonance Shifts

A method for the automated assignment of RNA imino resonances with synchronized…

A method for the automated assignment of RNA imino resonances with synchronized verification and correction of predicted secondary structure. RNA-PAIRS represents an advance in modeling the…

PepsNMR
Desktop

PepsNMR

Offers a way for Proton Nuclear Magnetic Resonance (1H-NMR) data pre-treatment.…

Offers a way for Proton Nuclear Magnetic Resonance (1H-NMR) data pre-treatment. PepsNMR is a R package that supplies multiple features such as authorizing to read the free induction decay (FID)…

GSim
Desktop

GSim

Allows to visualise and process experimental and simulated nuclear magnetic…

Allows to visualise and process experimental and simulated nuclear magnetic resonance (NMR) spectra.

dataChord…
Desktop

dataChord Spectrum Miner

Integrates NMR processing and visualization with mathematics and statistical…

Integrates NMR processing and visualization with mathematics and statistical analysis of data.

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.

NUTS
Desktop

NUTS

A complete NMR data processing package.

A complete NMR data processing package.

ACD/NMR…
Desktop

ACD/NMR Processor Academic Edition

It has basic and advanced functions for processing 1D and 2D NMR data from any…

It has basic and advanced functions for processing 1D and 2D NMR data from any instrument quickly and efficiently.

AMIX
Desktop

AMIX

Provides a collection of powerful tools that enable statistical and…

Provides a collection of powerful tools that enable statistical and spectroscopic analyses of your NMR data.

TopSpin
Desktop

TopSpin

Software package for NMR data analysis and the acquisition and processing of…

Software package for NMR data analysis and the acquisition and processing of NMR spectra.

NMRLab
Desktop

NMRLab

A toolbox for NMR data processing in MATLAB. To take advantage of fast matrix…

A toolbox for NMR data processing in MATLAB. To take advantage of fast matrix operations in MATLAB most processing commands in NMRLAB have been vectorized. Data processing can be achieved either by…

VnmrJ
Desktop

VnmrJ

A powerful, easy-to-use data acquisition and processing package that makes…

A powerful, easy-to-use data acquisition and processing package that makes advanced NMR and MRI methods easy. Spanning the entire range of tools for system administration, experimental setup,…

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