1 - 16 of 16 results


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 designed to (i) perform a series of preprocessing steps restoring spectral dependency in collinear NMR data sets to reduce the multiple testing burden, (ii) carry out robust and accurate metabotype quantitative trait locus (mQTL) mapping in human cohorts as well as in rodent models, (iii) statistically enhance structural assignment of genetically determined metabolites, and (iv) illustrate results with a series of visualization tools. Built-in flexibility and implementation in the powerful R/Bioconductor framework allow key preprocessing steps such as peak alignment, normalization, or dimensionality reduction to be tailored to specific problems.


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: (i) a scoring function, (ii) an iterative greedy selective approach and, (iii) selection approaches with a user adjustable chemical peak drift parameter. There are 4 functional views: (i) a Processing View, (ii) a Search Results View, (iii) a Plot View and, (iv) a Peaks Hit Map view.


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 new functionalities according to the needs of each application. It integrates server-side processing with client-side interactive visualization through three parts: a python package to efficiently process large NMR datasets on the server-side, a Django App managing server-client interaction, and SpecdrawJS for client-side interactive visualization.


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 simulated) datasets are easily opened in jsNMR by (i) drag and drop on a jsNMR browser window, (ii) by preparing a jsNMR file from the jsNMR web site, or (iii) by mailing the raw data to the jsNMR web portal. jsNMR embeds the original data in the HTML file, so a jsNMR file is a self-transforming dataset that may be exported to various formats, e.g. comma-separated values. The main applications of jsNMR are to provide easy access to NMR data without the need for dedicated software installed and to provide the possibility to visualize NMR spectra on web sites.