LineShapeKin

 

 

 

Evgenii Kovrigin

Department of Chemistry and Biochemistry

University of Notre Dame, Notre Dame, IN

Contact: evgueni [dot] kovriguine [at] gmail [dot] com

 


 

 


  
    KovriginNMR: Object-Oriented Programming for NMR Automation

    • KovriginNMR is a Python software package for Bruker NMR spectrometers. KovriginNMR is executed inside Topspin and allows for (1) a high level of automation, and (2) unhindered access to all Topspin functions at the same time. KovriginNMR is intended to help experienced NMR users and NMR managers to construct complex workflows involving multiple samples, experiments, and variable-temperature operation.
    • Documentation for KovriginNMR is available online as well as included with the code.
    • To obtain KovriginNMR: please, email Evgenii Kovrigin at  evgueni [dot] kovriguine [at] gmail [dot] com
      The KovriginNMR code is free to academic users.

 


  
    Integrative Data Analysis Platform (IDAP)


  • IDAP is a general-purpose software package for simulation and data fitting. The main feature of IDAP is its ability to simultaneously fit different types of data. Each data set may have its own equations with some of the parameters shared with other datasets/equations. This way one has global fitting parameters, which are optimized with respect to all data, as well as local ones only fit against the specific dataset. The software is developed using MATLAB object-oriented language to allow easy modification and extension by the user.
  • The most developed uses of IDAP are
    • fitting of one-dimensional NMR spectral line shapes to obtain thermodynamic and kinetic information.
    • simulation of two-dimensional NMR line shapes for complex ligand-binding mechanisms (IDAP Model Library for TITAN)
    • ITC data analysis
    • Ultrafast transient absorption (TA) data analysis
    • Reaction Kinetics analysis from NMR data
  • Documentation to IDAP is online as well as included with the code. Online Manual
  • To obtain IDAP: please, email Evgenii Kovrigin at  evgueni [dot] kovriguine [at] gmail [dot] com
    The IDAP code is free to academic scientists subject to terms of an academic license. A commercial license is available to for-profit users.

 

 

 

 

  


   LineShapeKin Simulation 4

  • LineShapeKin Simulation 4  --- the package for simulation of NMR line shapes and ITC profiles for a variety of the multi-site exchange models.
    • Reference: Kovrigin EL NMR line shapes and multi-state binding equilibria (2012) JBNMR 53, 257-270 (available upon request).

       
  • Version history:
    • Ver. 4.1 released in 2009
    • Changes in ver. 4.1.5 (2012)
      • includes a correction to U-R2 and U-R2L2 models
      • MATLAB issue with Levenberg-Marquardt algorithm resolved
      • spectral range is now checked to encompass frequencies of the species

       

 


   LineShapeKin 3.2 (old software for fitting NMR line shapes with the two-state model)

 


    BiophysicsLab

 

 


      Fluorescence2D

Fluorescence2D is a software package enabling accelerated acquisition of two-dimensional fluorescence spectra and their processing.