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Software Licensed by the Science Library: Features and Tools

The Robin Li and Melissa Ma Science Library has purchased campus-wide site licenses for several products. Access to all of these products is limited to current Stanford students, faculty, and staff.

Components of Mnova

Mnova Homepage

These plugin features are included with the license file and default installation:

NMR

NMR processing, analysis, simulation and reporting at your fingertips.

MSChrom

Process, analyze and report LC-MS and GC-MS data from different instruments.

ElViS

Visualize, process, analyze and report electronic and vibrational spectroscopic data.

NMR Predict

Accurate prediction of 1H and 13C NMR spectra from a chemical structure.

Verify

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’

 

qNMR

Manual and automated analyses for quantitative NMR concentration and purity determinations.

Reaction Monitoring

Extraction of spectroscopic and chemical kinetic concentration from arrayed NMR datasets.

Mnova Gears

Automation workflows for analytical data processing, including NMR, MS and others.

 

Additional Tools

These Plugins require additional installations.

 

Database

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/

StereoFitter

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.

Freeware

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

Binding

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.

PhysChem

Validated and quantitative structure-property prediction integration.

IUPAC Name

One-click generation of the IUPAC name for any molecular structure.

Sample Mixture Analysis

Quantitation of mixture components by NMR based on chemical shift range integrals.

Screen

Automatic analysis tool for ligand screening based on NMR peturbation data. Efficient batch processing tools                        for lead discovery using protein-observed 2D NMR.

Mnova Gears

Automation workflows for analytical data processing, including NMR, MS and others.