1. Magnetic Resonance Companion (MestRe‐C) is a software package that offers state‐of‐the‐art facilities for data processing, visualization, and analysis of high‐resolution nuclear magnetic resonance (NMR) data, combined with a robust, user‐friendly graphical interface that fully exploits the power and flexibility of the Windows platform.
2. Mspin is a tool for the computation of NMR related molecular properties starting from 3D molecular structure. Mspin can compute Scalar Coupling Constants, NOE’s enhancements and Residual Dipolar Coupling.

Mestrelab Research Mnova 14.2 Build 26256 (x64)

MestReC Cheat Sheet by Monika Ivancic, July 1st2005 This Cheat Sheet is to be used at UW-Madison as a quick guide to processing using the MestReC NMR software. You may find more help at the MestReC homepage (www.mestrec.com) or by clicking on ‘help’ (F1) in the MestReC program.

MestReNova (Mnova) is the natural evolution of the very popular application MestReC. Whilst including all the NMR processing and analysis functionality present in MestReC, it is a completely new development and a completely new concept which will open up a whole new range of possibilities when storing and sharing data within organizations, changing the way in which scientists process and report NMR and LC/GC/MS data. Mnova has been designed to make NMR and LC/GC/MS both more convenient and more powerful, and to give the user improved results with minimum effort.
The program provides a variety of conversion facilities for most NMR and LC/GC/MS spectrometer and chromatogram formats and includes all the conventional processing, displaying, and plotting capabilities of an NMR program, as well as more advanced processing techniques with a very user friendly graphical interface.
Features:
NINE PLUG-INS
Mnova has been split into two different basic plugins: Mnova NMR and Mnova MS. In addition, Mnova can run a number of additional advanced modules such as mixtures analysis, reaction monitoring, quantitation, chemical shift prediction, screening, verification as well as physico-chemical properties prediction.
WORKFLOW OPTIMIZATION
Excellent ability to manually interact with your data as well as to prepare an automated workflow to save your precious time.
ONE SHARED INTERFACE
Mnova combines all your analytical data within the same software interface. This is a time saver and a very efficient way to process, analyze and report your data.
SCRIPTING ENGINE
Perform any action available in the Mnova graphical user interface but in full automation. Our developers have created big projects using our scripting engine and we can help your business if you have specific needs.
ONE CORE APPLICATION
Mnova enables you to increase your productivity by combining your analytical data in one piece of software. Advanced algorithmia runs in the background to provide quality results.
EASIER LEARNING CURVE
Bringing all your analytical data into one single interface (powerpoint look) makes Mnova a piece of software with an extremely quick rate of learning.
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Mestrec Nmr Software Definition

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Mestrec Nmr Software App

From NMR Wiki

author:Kirk Marat (kirk_marat@umanitoba.ca)
download:v3.1.8(Feb 10, 2011)

Introduction

SpinWorks is a freeware software package for the processing of 1D and 2D data. Also included are modules for the simulation and analysis of second order spectra, and dynamic (exchange broadened) NMR spectra. 3D Data processed by NMRPipe can also be displayed and printed. (3D processing is under development)

While some processing packages seem targeted to the biological NMR community, SpinWorks' focus is synthetic organic and inorganic chemists. However, SpinWorks does just as good a job at processing 2D BioNMR data as any other package that I am aware of. An effort has been made to create a coherent easy to follow user interface, and to obtain as much processing information as possible from the data set. For many of 2D experiments, simply clicking the 'Process' button is all you need to properly process your 2D data.

Available versions

SpinWorks 2.5.5 This is a Win32 version that should run on anything from Windows 95 and up. It also runs under WINE on Linux and under assorted Windows emulators on Macs. Supported data formats are Bruker(UXNMR/XwinNMR/Topspin) and Varian (VNMR/VNMRJ) for 1D and 2D. Tecmag (1D and 2D) and JEOL (1D only) are supported, but not thoroughly tested. 1D spectra can also be saved and read in JCAMP-DX format. This version is in maintenance mode (no further development).

SpinWorks 3.1.8 Runs under the Microsoft .NET runtime environment. Hopefully it will run on other .NET environments as well, such as the Linux mono package (testing under way). The aim is eventually to have the program platform independent and open source. Fully supported data formats are: Bruker (UXNMR/XwinNMR/Topspin), Varian (VNMR/VNMRJ), Anasazi (1D and 2D CDFF format) and JCAMP-DX (1D spectra and FIDs). NMRPipe processed 2D and 3D data are also supported.

MONO testing I am currently (May 2010) testing SpinWorks under the MONO runtime on both Windows (XP and Vista) and Linux (openSUSE 11.1). Results so-far are encouraging, with SpinWorks running on both platforms. However, there are still a number of bugs in the MONO run time - some of which have work-arounds and others do not. An example of this is that MONO seems unable to print in landscape format??? It is likely the Microsoft .NET will always be the preferred environment for SpinWorks on Windows, but MONO will be the environment on Linux. SpinWorks is written entirely in the C# language.

I have also been testing the MonoDevelop IDE on both Windows and openSUSE. SpinWorks compiles and runs (with a few rough edges) on both systems. In fact, binaries produced by MS Visual Studio will run under MONO and binaries produced by MonoDevelop will run under .NET. MonoDevelop may be a very useful tool for those that want to compile and/or modify SpinWorks on systems other than Windows, or for Windows users who don't have MS Visual Studio. MONO and MonoDevelop are being ported to MacOS X, so this would be a way to compile and run SpinWorks on Macs. To me, it looks like the MacOS X versions of MONO and MonoDevelop are a fair bit behind the Linux and Windows versions. For example, the MonoDevelop debugger does not work on MacOS X.

I now (Dec. 2011) have a Ubuntu system with Monodevelop running. I hope to be able to put more effort into the Linux version in the future.

Breaking News: Christian (user bailli) has found a major bug that causes SpinWorks to crash at start-up on some Linux versions. This is being fixed and a new Linux friendly version should be available sometime during the week of Feb. 1, 2010. Thanks Christian! Fixed in 3.1.7 (beta).

Bug! Sept. 27, 2011. On some Windows 7 64 bit systems the print dialog (from either the File menu or the toolbar doesn't work. However, the Print Preview command and the Print button in the Print Preview dialog work fine as a work-around. A fixed version should be available in a few days.

This should be fixed in 3.1.8 beta 4, which was uploaded to our ftp server Sept. 29, 2011. You must, however, select the 'use alternate Print Dialog' in the Set Start-up Options... dialog (Options menu)

News

Mestrec Nmr Software

• Three 'Penguin Friendly' (Linux) versions of SpinWorks have been placed in the 'Linux' sub-folder of the SpinWorks ftp site (ftp://davinci.chem.umanitoba.ca/pub/marat/SpinWorks). One has been compiled with MS Visual Studio on Windows, another has been compiled with monodevelop on Windows, and the third has been compiled with monodevelop on Linux (openSUSE 11.1). In principle, all three versions should run on all mono platforms (Windows, Linux, MacOS X). In practice, there may be compatibility issues. Things that still need work on Linux:

- Some OS/Printer combos (Linux only) can't print landscape, or have other printing issues such as wrong line thickness, etc. I could really use some feedback here.

- The recent files list doesn't work on Linux (fixed in 3.1.7a)

- 2D processing can be slow compared to running under .NET.

- The simulation modules still need to be compiled for Linux (NUMMRIT is available. The source code must be downloaded and compiled for your system).

Although the Linux versions should run on Windows, a number of Windows-specific features (e.g. the Windows Clipboard) have been disabled in the Linux versions. So, for Windows, please download the most-recent complete Windows version and run under .NET (release 2 or higher).

Bug! Dec. 2011. We have found another but that affects Win 7 64 bit systems, having to do with how this O.S. handles screen refresh. Version 3.1.8.1 is a fixed version. Thanks to Jürgen Conrad for pointing out this problem.

Bug! Sept. 27, 2011. On some Windows 7 64 bit systems the print dialog (from either the File menu or the toolbar doesn't work. However, the Print Preview command and the Print button in the Print Preview dialog work fine as a work-around. A fixed version should be available in a few days. This is not a bug in SpinWorks, but a bug in .NET for Windows 7.

Mestrec Nmr Software Test

This should be fixed in 3.1.8 beta 4, which was uploaded to our ftp server Sept. 29, 2011. You must, however, select the 'use alternate Print Dialog' in the Set Start-up Options... dialog (Options menu)

• SpinWorks 3.1.8 (release) Nov 1, 2011. The release (non-beta) version of SpinWorks 3.1.8 was uploaded to the ftp server on Nov. 1, 2011. There are two new Linux versions as well. One has been compiled with the Mono Develop, while the other has been compiled with MS Visual Studio. Note that I do not currently have a Linux system for testing these versions, so any feedback would be appreciated.
• SpinWorks 3.1.8 February 10, 2011 Inproved baseline correction routine (Whittiker Smoother). The FID display routine has been improved, and the window function is now displayed with the FID. Small bug fixes.
• SpinWorks 3.1.7 releases (May 5, 2010) Numerous small feature improvements including improved handling of Bruker T1 (or similar) type data. Also improved JCAMP-DX handling.
• SpinWorks 3.1.7 (beta) (Feb 8, 2010) Fixed a bug that was causing start-up crashes - mostly on Linux but also occasionally on Windows. Added support for Anasazi format data (CDFF type 2) 1D and 2D.
• SpinWorks 3.1.6 (November 1, 2009) JEOL 1D data are now supported (2D is in the works). Added cubic spline baseline correction. A stacked trace can now be added to the experimental. Sum as well as 'skyline' projections are available.
• SpinWorks 3.1.5 (August 1, 2009) Minor bug corrections and a few new features. For band fitting, the simulated trace and all of the individual peaks can now be dumped as ASCII x,y files. More keyboard shortcuts have been added (e.g. f for full and l for last expansion) and the baseline point and minimum intensity modes can be exited with the the Enter (Return) key. Error logging/program tracing has also been added.
• SpinWorks 3.1.3 (June 2, 2009) Minor bug corrections and a couple of new features. Plot option are now saved with processed data, and there is a start up option for ISO A4 size (rather than USA size) paper. Hopefully, all of the decimal separator issues have now been fixed.
• SpinWorks 3.1.2 Minor bug corrections, mostly dealing with the decimal separator issue.
• SpinWorks 3.1.0 (release) has been released (February 11, 2009). A number of minor bug corrections since the beta release, but no new features. This version is now .NET clean and should run under mono on Linux or MacOS 'as is'. It will also run under 'parallels' on Macs.
• SpinWorks 3.1.0 (beta) has been released (November 7, 2008). This release adds display of 2D and 3D processed data from NMRPIPE, Hilbert Transforms, and band fitting (deconvolution). It also treats the issue of using ',' vs. '.' as a decimal separator in a better way, and has numerous other small bug corrections.
• SpinWorks 3.0.0 has been released (April 16, 2008). This is the first 'official' (non-beta) release of SpinWorks 3

Things that still need improvement:

Mestrec Nmr Software Developer

• AutoPhase routine needs improvement. Anyone have a good algorithm they want to share?

Future developments

• Support of more data formats
• Possibly - 3D processing

Please contact author (kirk_marat@umanitoba.ca) for further information.

Mestrec Nmr Software Applications