Software Licensed by the Science Library: Features and Tools
Components of Mnova
These plugin features are included with the license file and default installation:
NMR processing, analysis, simulation and reporting at your fingertips.
Process, analyze and report LC-MS and GC-MS data from different instruments.
Visualize, process, analyze and report electronic and vibrational spectroscopic data.
Accurate prediction of 1H and 13C NMR spectra from a chemical structure.
Automatic confirmation of structure identity based on NMR and/or LC/GC/MS data.
Plugins for Mnova
These plugins are also licensed, but they are not selected by default during installation.
You may install this plugin by selecting it from the list in ‘File > Advanced Plugins’
Manual and automated analyses for quantitative NMR concentration and purity determinations.
Extraction of spectroscopic and chemical kinetic concentration from arrayed NMR datasets.
Automation workflows for analytical data processing, including NMR, MS and others.
Additional Tools
Create a database integrated within Mnova for the shared storage and search of molecular structures, NMR, LC-MS and GC-MS analytical data.
*Requires additional licensing* available at https://mestrelab.com/download/mnova/db/
Mnova StereoFitter computes the probability of 3D structural configurations and/or conformations, based on various forms of NMR experimental data input. Currently, StereoFitter can accept four distinct types of input in order to calculate the best 3D structure candidate(s): NOEs, RDCs, Js, and chemical shifts.
Three standalone pieces of software, that require no licensing to improve your workflows:
ExsyCalc- quantitative analysis of EXSY experiments to calculate the rate constants.
MestReJ- A free tool for the prediction of vicinal proton-proton 3J(HH) coupling constants.
MestReS- A virtual NMR simulator to learn and practice the NMR instrumental techniques.
Unlicensed Plugins
Chemical shift perturbation analysis for fragment-based drug discovery. Automatically processes 2D HSQC protein-ligand titration spectra, tracks the peak movement, and computes the Kd‘s for multiple peaks.
Validated and quantitative structure-property prediction integration.
One-click generation of the IUPAC name for any molecular structure.
Quantitation of mixture components by NMR based on chemical shift range integrals.
Automatic analysis tool for ligand screening based on NMR peturbation data. Efficient batch processing tools for lead discovery using protein-observed 2D NMR.
Automation workflows for analytical data processing, including NMR, MS and others.
