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mnova-nmr-tutorial-2010 - Modern NMR spectrometer systems...

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± ±²³´µ¶·¸³¹µ² ³µ º»³» ¼´µ¸½¾¾¹²¿ »²¶ À²»Á¾¹¾ ·¾¹²¿ òµÄ» ÅÃÆ Modern NMR spectrometer systems include host computers with software provided by the manufacturers (mostly Varian/Agilent and Bruker) for acquiring, processing, displaying and analyzing NMR data. Nevertheless, there are many other software packages distributed by academic and commercial sources for processing, displaying and analyzing NMR data that may be used independently of the spectrometer (“NMRPipe”, “NMRDraw”, “Sparky”, “NMRView”, “Mnova NMR”, “Felix NMR”, “Nuts”, to name just a few). These each have their strengths and weaknesses, and some were designed and are used for only very specific tasks (“Sparky”, for instance, was designed for assigning resonances of proteins and other macromolecules). Here we will use the software package Mnova NMR for introducing NMR data processing, analysis and display as well as simple simulations. This program is a product of Mestrelab Research ( http://mestrelab.com/ ). A free version of this program (Mnova NMR Lite) with limited functionality is also available. Earlier versions of this software (MestRe-C, free to academic users), that run only under the Microsoft Windows operating system, and accompanying tutorials, can also be used for this lab session. Other free software programs are available from this company for various NMR-related purposes, such as analyzing chemical exchange (EXSYCalc), predicting vicinal coupling constants (MestReJ) and for simulating spectrometer operation (MestReS). A number of video tutorials are also available on the Mestrelab web site, some of which are reasonably useful. These are in Windows Media Video (.wmv) format, and can be downloaded and viewed on most any Windows computer. There is a free .wmv viewer for Linux, but is not currently installed on the computers in the Linux computer lab in the Department of Biochemistry and Molecular Biology at UGA. The tutorial that follows includes elements specific to the computers in the Linux computer lab in the Department of Biochemistry and Molecular Biology at UGA and accounts on those computers.
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± I. Starting the program. First open a terminal window ( right click and select Open Terminal from the menu that appears. Then type mnova (all lower case) or mnova & and return. The Mnova graphics window should appear. You may get messages indicating that you need to install a license file or that no license file is found. If so, ask one of the instructors for assistance. II. Locating the data files (varian “fid” directories and files within). The data we will use for this exercise was acquired using a Varian NMR spectrometer. The Varian data directories should be located in a subdirectory called “data” in the “MNova” directory in your home directory. Using a terminal window , find/verify the location of the data directories.
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