Mspin

A multiplatform software tool for the computation of NMR related molecular properties starting from 3D molecular structure

The application can predict Scalar Coupling Constants and nOe’s enhancements. Also used for the analysis and prediction of anisotropic properties such as Residual Dipolar Couplings (RDC’s) as well as the analysis of ab initio NMR computations.

MSpin: 45-day FREE trial

product_icon_download 1. Download

Download MSpin for a suitable Operating System.

product_icon_install 2. Installation

Open MSpin and go to ‘Help/Get-Install Licenses’. Select ‘Evaluate’.

product_icon_license 3. License

Fill in the form to receive your trial license via e-mail.

Mspin

Highlights

Predict NMR properties that are essential in the stereochemical analysis of small molecules.

  • Mspin has been designed by Dr. Armando Navarro-Vázquez to integrate the following modules:
  • MSpin-JCoupling: Prediction of scalar couplings via empirical equations. Includes more than twenty equations, including the well-known Karplus or Altona equations and many equations for peptide and protein systems. Go to a quick start guide to Mspin: J-Coupling Module
  • MSpin-NOE: Prediction of NOE enhancements via full-relaxation matrix in different types of experiments such as NOESY, ROESY and some others. Go to a quick start guide to Mspin: NOE Module
  • MSpin-RDC: Analysis of NMR anisotropic properties such as residual dipolar couplings, residual chemical Shift anisotropies as well as residual quadrupolar splittings or pseudocontact shifts. Go to a quick start guide to Mspin: RDC Module
  • MSpin-CST: Analysis of ab initio (DFT, MP2,…) computations from packages such as Gaussian09, Orca, or NwChem. Chemical Shifts and scalar couplings can be easily filtered by type and visualized.

Mspin

Features

NMR in aligned media

Configurational and conformational analysis through the use of anisotropic NMR observables such as RDCs, RCSAs, or even quadrupolar splittings and pseudocontact shifts

NOE intensities from internuclear distances

A module for the prediction of NOE/ROE intensities from single structures or conformational ensembles using the full relaxation matrix method.

Prediction of vicinal coupling constants

A chemically intelligent module for the prediction of scalar couplings from 3D structures with the possibility of deployment of new parameters sets and even full equations through a rich chemical information API.

Analysing ab initio NMR computations

A tool to help you in the analysis of ab initio prediction of NMR data such as chemical shieldings, scalar couplings or magnetic susceptibilities.

Mspin Users

Markets

  • Determination of relative configuration in small molecules
  • NMR in anisotropic media
  • Conformational analysis
  • Development of new scalar couplings empirical equations
Oxford University

Success Stories

Case Studies

Carnegie Mellon University and Mspin

Three tetranortriterpenoids were isolated as hemiacetals (the C-23 epimeric xylorumphiins M− O (4−6 )), which could not be purified due to the equilibration of the hemiacetal epimers in solution, hence giving complex spectra. In order to enable purification, compounds were acetylated and the R and S epimers could be separated. However, for these C-23 epimers, use of standard NOESY and ROESY techniques did not permit their differentiation, due to long distances between H-23 and protons from the main skeleton. Read More