***************************** MestRe-C Version 1.2.1 for Windows 95 ***************************** J. Carlos Cobas, Jacobo Cruces and F. Javier Sardina Departamento de Química Orgánica Universidad de Santiago de Compostela 15706 Santiago de Compostela SPAIN MestRe-C is a freeware NMR data processing program for Windows 95. ----------- WHAT'S NEW. ----------- RELEASE 1.2.1 *Enhancements* -A new GE/Nicolet(NT/QE/GN) converter -A Byte Swap command to perform a swap of all bytes in every word -Automatic reference (only available in Bruker and Varian files) -The printing routine has been improved -Capabilities to export high-quality graphic images as windows metafiles -New visual options have been added to the workspace window that offers choices about how to view your FID/Spectrum: -Dual display zoom -Grid -Multiple Point Baseline Correction -Several bugs have been fixed in the Aspect and Nuts converters RELEASE 1.1.2 Several bugs have been fixed in the plotting, integration and Data Export as ASCII routines. RELEASE 1.1.1 A bug has been fixed in the plotting routine. RELEASE 1.1 This release of MestRe-C for Windows 95 includes the following new features and updates: - More converters : Bruker XWIN-NMR, Win-NMR and Varian Gemini from V_Helper. - Automatic phase correction. - More apodization functions, including a Traficante resolution enhancement, a Hanning Function and a Hamming Function. - Interactive apodization. - Suppression of peaks from the spectrum. - Capability to export data and peak picking report to a file in ASCII format. - Signal to noise ratio estimation. - The pivot point is marked with a cursor on the top of the tallest peak in the spectrum. - A default mode. There have been numerous minor changes to this version of MestRe-C... as well as a few bug fixes: BUGS FIXES We have fixed bugs in the following routines: - Manual phase correction. - Integration. - Import. - Radio buttons on weighting dialog box. - Printing. ------------ INSTALLATION ------------ Install MestRe-C as follows: 1. Create a new directory on your hard disk for the MestRe-C files (C:\MestRe-C is a good choice). 2. Copy the MestRe-C compressed file (mestrec121.zip) into the directory you created in step 1. 3. Unzip the file mestrec121.zip. You will need a program to unzip the file, such as pkunzip or StuffIt Expander. 4. The following files should be now in the directory. MestRe-C.exe : The executable file. MestRe-C.hlp : The help file. No changes will be made either in the registry or in any other system files. ------- SUPPORT ------- You can get support directly from the authors (e-mail: qojskd@usc.es). Bug reports and suggestions to improve the program are always welcome. --------------------------------- 3.-REGISTER YOUR COPY OF MestRe-C --------------------------------- Although MestRe-C is freeware, we ask you to register your copy so we can keep you updated about new versions, improvements,... To register, send an e-mail message, containing your name and full address, to qojskd@usc.es ------------- 4.-WHAT'S NEW ------------- RELEASE 1.1.1 This release of MestRe-C for Windows 95 includes the following new features and updates: · More converters : Bruker XWIN-NMR, Win-NMR and Varian Gemini from V_Helper. · Automatic phase correction. · More apodization functions, inclunding a TRAFICANTE resolution enhancement, a Hanning Function and a Hamming Function. · Interactive apodization. · Suppression of peaks from the spectrum. · Capability to export data and peak picking report to a file in ASCII format. · Signal to noise ratio estimation. · The pivot point is marked with a cursor on the top of the tallest peak in the spectrum. · A default mode. There have been numerous minor changes to this version of MestRe-C... as well as a few bug fixes: ------------- 5.-BUGS FIXES ------------- We have fixed bugs in the following routines: · Manual phase correction. · Integration. · Import. · Radio buttons on weighting dialog box. · Printing. ------------------ 6.-GETTING STARTED ------------------ To start MestRe-C, double click on the MestRe-C Icon. MestRe-C uses a consistent Windows 95 interface. The program has a title bar where the name of the current FID/Spectrum is displayed. All the actions of MestRe-C are available in a menu bar although the most fre- quently used functions can be executed from the tool bar. The work area is the main window where all the graphical display is displayed. In the bottom is the window state which is used to show messages (i.e.the cursor position and the intensity) and tips. ------------------------ 7.-WORKING WITH MestRe-C ------------------------ ->Opening/Importing files The first thing you have to do is to OPEN a file. This file must be in MestRe-C format (extension MRC), otherwise you will have to IMPORT it. MestRe-C can import files coming from Bruker (UXNMR/XWIN-NMR, Aspect 3000/2000 and WIN-NMR) and Varian (VXR and Gemini). It can import files from Nuts format as well. This option was implemented in order to take advantage of the data base of FID's that exists in the Nuts format at the Pacific Lutheran University. ->Manipulating the FID Normally the file you have opened is an FID. You can apply a suitable weighting function to the raw data. MestRe-C has implemented the following filter functions: - Exponential multiplication. - Gaussian multiplication. - Lorentzian-Gaussian multiplication. - TRAFICANTE resolution enhancement. - Sinebell multiplication. - Squared sinebell multiplication. - Hanning function. - Hamming function. ->Interactive apodization This option allows you to adjust apodizations interactively, monitoring their effect on the final spectrum and in the signal to noise ratio value, either in the time or in the frecuency domain. ->Transforming the FID To obtain the spectrum you have to transform data from an FID into frequency domain spectral data. Fast Fourier Transform can be performed up to 64K complex points. The user can select among several options: direct, inverse, real, complex, singlature, quadrature, drift correction, zero-filling and truncation. ->Phase correction The spectrum can be manually phase corrected by changing the values of both zero and first order correction angles. An automatic phase correction, (for the zero order angle) is also available. ->Baseline correction The spectrum baseline can be ajusted, either manually or automatically. ->Integration Integrals can be meassured and set to a user-defined value. All the other integrals will be normalized to that value. ->Peak-Picking This option locates peaks in the spectrum and writes the list of peaks to the Edit Peaks dialog box, that can be printed out or transfered to a word proccesing program in ASCII format. ->Suppression of Peaks Removes peaks from the spectrum. ---------------------------------------------------------- 8.-FEATURES YOU WILL FIND IN THE NEXT VERSIONS OF MestRe-C ---------------------------------------------------------- -New convertes will be added:Nicolet, JEOL... -More weighting functions:Trapezoidal... -A module for simulating NMR spectra. -Capabilities to work with two spectra at the same time and perform arithmetic operations with them. -Work with 2D spectra. -Incorporate OLE technology. ---------- 9.-SUPPORT ---------- You can get support directly from the authors (e-mail: qojskd@usc.es) Bug reports and suggestions to improve the program are always welcome. For more information check out our WWW Home Page: http://qobrue.usc.es/jsgroup/MestRe-C/MestRe-C.html >From our home page you can download the latest version of MestRe-C and find out the latest information on improvements and plans for future versions. -------------------- 10.-Acknowledgements -------------------- Many thanks to the people that made this possible: - Giuseppe Balacco (our inspiration, we would like to be like him some day). - Jose Saá Merino (who got us out of a lot of programming problems). - Shamil Latypov (for all his spectroscopic help). - Stefano Chimichi (for his help with the Varian converters). - Marc Schuetze (for his help with the XWIN-NMR converters). - To all the people that didn't complain for our overuse of the deparment computers.