Downloads

The following are a few utilities that the Keeler group has created for use with XWIN-NMR.

Please Note

  • The following programs are free if used for academic purposes.
  • There is no warranty for damages caused by using the programs.
  • Without permission from the author(s), you may not distribute the programs.
  • Before you send requests, questions, or bug reports to the author(s), please carefully read the file "readme.txt" included with each program.
  • Unless stated otherwise, all programs are intended to be run from within XWIN-NMR on Windows NT systems. They have been tested with XWIN-NMR v2.6 running on Windows NT 4.0 sp6 and Windows 2000. Unless a separate Unix version is indicated, they will not work on SGI's.
  • If you are using Windows 2000 the programs will not automatically show up as the topmost window when they are started. To change this behavior, use the Windows registry editor (regedit.exe) to change the \HKEY_CURRENT_USER\Control Panel\Desktop\ForegroundLockTimeout registry key from a decimal value of 200000 to 0.

    J-spectra with absorption-mode lineshapes
    Author:
    Version:
    Posted:
    Andrew Pell

    July 6, 2007
    Read this first:
    Download:
    readme.txt
    J-spectroscopy pulse sequence
    BIP shape file

    By inserting a selective 180 degree pulse in the presence of a weak gradient at the end of the conventional J-spectroscopy pulse sequence and combining the resulting spectrum with a conventional J-spectrum, an absorption-mode J-spectrum is produced. The natural intensities of the lines are the same as in the one-dimensional spectrum. This two-dimensional spectrum can be tilted and projected in the normal way to give an absorption-mode homonuclear decoupled spectrum; the perpendicular cross-sections give the multuiplet structures in which the individual lines are well-resolved due to the refocusing of the inhomogeneous line broadening during the evolution period. The method is described in full in our paper Two-dimensional J-spectra with absorption-mode lineshapes.

    Broadband proton-decoupled proton spectra
    Author:
    Version:
    Posted:
    Andrew Pell

    October 24, 2006
    Read this first:
    Download:
    readme.txt
    anti z-COSY pulse sequence
    anti z-COSY pulse sequence with cross-peak suppression
    decoupled DOSY pulse sequence
    decoupled relaxation pulse sequence
    shearing AU program
    symmetrization AU program

    The 45 degree projection of the diagonal peaks of an anti z-COSY spectrum is a broadband proton-decoupled proton spectrum. The above files include the pulse sequences used to record the anti z-COSY spectra, and the AU programs that are used to obtain the projection. The method is described in full in the following publication: Broadband proton-decoupled proton spectra.

    z-Filter
    Author:
    Version:
    Posted:
    Michael Thrippleton

    September 5, 2003
    Read this first:
    Download:
    readme.txt
    calibration pulse sequence
    NOESY pulse sequence
    TOCSY pulse sequence
    ZCOSY pulse sequence

    By applying a swept-frequency pulse in the presence of a gradient, it is possible to suppress zero-quantum coherences. The files listed above are the pulse sequences for calibrating and using this new z-filter and the method is described fully in our recent publication, Elimination of Zero-Quantum Interference in Two-Dimensional NMR Spectra, and the associated supplementary material.

    JFit
    Author:
    Version:
    Posted:
    Richard Edden

    October 4, 2003
    Read this first:

    Download:
    Instructions.txt
    trialdata.txt
    jfit.zip
    trialdata.zip


    By using an appropriate modelling procedure, it is possible to extract a value for the long-range coupling constant from HMBC crosspeak multiplets. For details, see our forthcoming paper, "Development of a method for the measurement of long-range C-H coupling constants from HMBC spectra." This compressed file contains the analysis programs and pulse programs required to run and analyse the experiments described therein. trialdata.zip contains simulated data on which to test the analysis software.

    DosyProc
    Author:
    Version:
    Posted:
    Niko Loening
    2.1
    October 17, 2000
    Read this first:
    Download:
    readme.txt
    dosyproc.exe
    dosyproc.hlp
    dosyproc.cnt
    DosyProc creates a DOSY spectrum from a series of diffusion weighted spectra. It uses linear regression or non-linear least squares (mono or bi-exponential) to determine the diffusion constant for each point and then creates Gaussian peaks in the diffusion dimension based on this information. The program features an easy to use interface (wishful thinking, perhaps?) and on-line help throughout.

    Res
    Author:
    Version:
    Posted:
    Niko Loening
    0.9
    August 28, 2000
    Read this first:
    Download:
    readme.txt
    res.exe
    Res is designed to replace Bruker's "search" utility. It's a bit smarter, uses a lot less screen space, and allows you to easily access any text file in your experiment or processed data directory (just try right clicking on the folders!).

    ReadWrite
    Author:
    Version:
    Posted:
    Niko Loening
    1.0
    October 9, 2000
    Read this first:
    Download:
    readme.txt
    readwrite.exe
    ReadWrite is a very simple program that will recursively go through a user's data turning off the Read-Only flag. This is useful for data that has been transferred from a read-only filesystem (i.e., CD-ROM) to a writable filesystem (i.e., hard-drives) on Windows NT systems.

    TidyNMR
    Author:
    Version:
    Posted:
    Niko Loening
    1.1
    November 13, 2000
    Read this first:
    Download:
    readme.txt
    tidynmr.exe
    TidyNMR is a very simple program that will recursively go through a user's data deleting processed data. It allows the user to select the point at which to begin deleting processed data files; whether at the user, experiment, or resource directory level.

    Fix2D
    Author:
    Version:
    Posted:
    Niko Loening
    0.91
    October 9, 2000
    Read this first:
    Download:
    readme.txt
    fix2d.exe
    Fix2D is designed to allow the modification of individual rows in a 2D file. Using this program, a user can adjust the phase, baseline, etc. of any row in a 2D spectrum. This is particularly helpful for pseudo-2D experiments, such as DOSY, where the phase and baseline may vary slighly from one row to the next.

    IntRows
    Author:
    Version:
    Posted:
    Niko Loening
    1.0
    October 17, 2000
    Read this first:
    Download:
    readme.txt
    introws.exe
    IntRows is a wizard that walks the user through the steps necessary to integrate a series of rows in a 2D experiment. This is useful for many pseudo-2D experiments, such as diffusion and relaxation measurements.

    Open
    Author:
    Version:
    Posted:
    Niko Loening
    1.0.1
    May 3, 2002
    Read this first:
    Download:
    readme.txt
    open.exe
    A very simple program that opens a Windows Explorer window for the current data directory. Simply type "open" on the XWIN-NMR command line, and an Explorer Window pops up. This program is useful for mucking about directly with the files in your experiment directories.

    Ex
    Author:
    Version:
    Posted:
    Niko Loening
    1.0.1
    May 3, 2002
    Read this first:
    Download:
    readme.txt
    ex.exe
    Very similar to "Open". This is a simple program that opens a hierarchical Windows Explorer window for the current data directory. Simply type "ex" on the XWIN-NMR command line, and an Explorer Window pops up. This program is useful for mucking about directly with the files in your experiment directories.

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