Contains tools for Nuclear magnetic resonance (NMR) spectra simulation and predictions. nmrdb.org is a web server that allows prediction of 1D 1H NMR spectra, 1D 13C NMR spectra, COSY spectra and HSQC/HMBC spectra. The software also provides tools for NMR simulation, recreation and 1H NMR assignment. The tools can be used directly from this web site or used as a service (API) to create other useful tools.
Allows user to easily determine the class for which each dataset holds the most power. VIBE is a visualisation software that permits to investigate different combinations of the datasets in an automated fashion. It also helps to integrate data from various high-throughput proteomics and metabolomics technologies using a Bayesian approach to integration that uses posterior probabilities to assign class memberships to samples using individual and multiple data sources.
Assists users to perform spectra analysis. Dumpling comprises the following features: (1) high-performance multidimensional spectra display; (2) deep learning-assisted automated peak picker; (3) guides speeding up sequence-specific resonance assignment; or (4) 1D spectra display and analysis. Moreover, its methodology (machine learning) allows users to accelerate analysis of nuclear magnetic resonance (NMR) data and help eliminating errors.
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 to run various analysis such as spectral deconvolution or quadrupolar tensor fitting. Besides, it offers a viewer for 2D data providing 2D and 3D contour, surface and line plots in a wide range of formats and standards.
Handles and visualizes large molecules with a focus on nuclear magnetic resonance (NMR) structure detection. VMD-XPLOR merges XPLOR and VMD programs with the aim of supplying an interface able to transfer structures and animation sequences towards VMD. It allows users to view NMR experimental data and its corresponding molecular structure and to perform an interactive handling of coordinates such as torsion angles.
A web-based service for the analysis, visualization and validation of nuclear magnetic resonance (NMR) structures in the Protein Data Bank. Vivaldi provides access to model coordinates and several types of experimental NMR data using interactive visualization tools, augmented with structural annotations and model-validation information. A user-friendly interface, including a 3D viewer, tightly coupled with charts and tables, enables both experts and non-experts in NMR structure determination to analyze NMR ensembles and to assess their quality. The service presents information about the modeled NMR ensemble, validation of experimental chemical shifts, residual dipolar couplings, distance and dihedral angle constraints, as well as validation scores based on empirical knowledge and databases.
Investigates nuclear magnetic resonance (NMR) spectra data and their related molecular structure. NMRView is a standalone application dedicated to both visualization and analysis. It includes a wide range of features including the ability to superimpose structures, extract structural data such as dihedral angles and interatomic distances as well as to produce average structures.
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