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    Guide To NMR Data File Access and Mestrenova (Mnova) Data Processing

    Uploaded by

    Andrew London
    This document provides instructions for accessing NMR data files, opening them in MestReNova (MNova) data processing software, and performing common tasks like phasing, integrating, annotating, and exporting spectra. The key steps are: 1) Connecting to the shared NMR data server and navigating to the appropriate data directory. 2) Dragging and dropping data files into the open MNova program to display spectra. 3) Using tools to phase, integrate, annotate, and export processed spectra files. 4) Optional steps include adding expansion plots, reference peaks, and other analysis features.

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    © All Rights Reserved
    Download as PDF, TXT or read online from Scribd

    Guide To NMR Data File Access and Mestrenova (Mnova) Data Processing

    Uploaded by

    Andrew London
    40 views3 pages
    This document provides instructions for accessing NMR data files, opening them in MestReNova (MNova) data processing software, and performing common tasks like phasing, integrating, annotating, and exporting spectra. The key steps are: 1) Connecting to the shared NMR data server and navigating to the appropriate data directory. 2) Dragging and dropping data files into the open MNova program to display spectra. 3) Using tools to phase, integrate, annotate, and export processed spectra files. 4) Optional steps include adding expansion plots, reference peaks, and other analysis features.

    Original Title

    MNova_1D_Processing_1.10.2015

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    This document provides instructions for accessing NMR data files, opening them in MestReNova (MNova) data processing software, and performing common tasks like phasing, integrating, annotating, and exporting spectra. The key steps are: 1) Connecting to the shared NMR data server and navigating to the appropriate data directory. 2) Dragging and dropping data files into the open MNova program to display spectra. 3) Using tools to phase, integrate, annotate, and export processed spectra files. 4) Optional steps include adding expansion plots, reference peaks, and other analysis features.

    Copyright:

    © All Rights Reserved
    Download as PDF, TXT or read online from Scribd
    Download as pdf or txt
    40 views3 pages

    Guide To NMR Data File Access and Mestrenova (Mnova) Data Processing

    Uploaded by

    Andrew London
    This document provides instructions for accessing NMR data files, opening them in MestReNova (MNova) data processing software, and performing common tasks like phasing, integrating, annotating, and exporting spectra. The key steps are: 1) Connecting to the shared NMR data server and navigating to the appropriate data directory. 2) Dragging and dropping data files into the open MNova program to display spectra. 3) Using tools to phase, integrate, annotate, and export processed spectra files. 4) Optional steps include adding expansion plots, reference peaks, and other analysis features.

    Copyright:

    © All Rights Reserved
    Download as PDF, TXT or read online from Scribd
    Download as pdf or txt
    of 3

    Revised 1-10-2015

    Guide To NMR Data File Access and MestReNova (MNova) Data Processing

    1. Start up MNova: In Windows, go to the start menu and under programs open MNova (or in Mudd 169, in
    the Mudd Lab Shortcuts folder). In MacOS, go to the Applications Folder.
    2. Access your NMR data:
    Ø On a Mac, from the Finder, select Go > Connect to server.
    Type the following address, or select from the list of servers:
    smb://ChemNMR.ads.carleton.edu/Data.
    When prompted, enter your regular Carleton username and password.
    Click Connect.

    Ø In Windows, right-click My Computer, and select Map network drive…


    Select any letter for the network drive.
    In the Folder field, type: \\ChemNMR.ads.carleton.edu\Data
    Click Finish.
    You will be prompted for a username and password
    Username: ads.carleton.edu\<username>, e.g. ads.carleton.edu\dalberg
    Password: <carleton password>.
    Click OK.
    3. Once you are connected to the NMR computer, navigate to the appropriate directory (e.g. Chem233 or
    Chem234). Find your NMR data “file” – it’s really a folder. Drag and drop your folder onto the open
    MNova program window. Your spectrum should appear (or multiple spectra, if your dataset file contains
    more than one NMR experiment).
    4. The program automatically phases the spectrum (flattens the baseline at the
    base of the peaks), and it almost always does a good job. But if the bases of
    your peaks don’t look flat (see figure to the right), try an automatic
    phase correction: Click on the Phase Correction icon on the
    toolbar, and select Auto (Global Method). If the phasing is still
    poor (rare) you should manually phase the spectrum. Go to step 15, if you
    need to manually phase.
    5. To get good integral values you should apply a baseline correction. Click on
    the Baseline Correction icon on the toolbar and select the Full Example of a poorly
    Auto (Bernstein Polynomials) option. phased spectrum
    6. (Optional) If you don’t like the grid lines on the spectrum, they can be
    removed: Right Click à Properties à select Grid; then, unclick the Show Horizontal and Show
    Vertical boxes; finally, click Apply and then OK. This may make it easier to read your spectrum.
    7. The following toolbar buttons will be useful for zooming in or out on the spectrum, panning across it, etc.
    You can also adjust the vertical scale of the peaks with the scroll wheel on the mouse.
    create an
    inset increase
    zoom manual expansion peak
    out zoom plot height crosshair

    zoom full pan set tallest decrease


    in spectrum peak to peak
    height of height
    window
    MestReNova page 2

    8. Calibrate your spectrum so that your TMS peak is at 0ppm by clicking on the Reference toolbar
    button and then selecting the peak you want to be the reference. Finally, type in 0 (or other
    relevant value) in the New Shift box in the dialog box that appears. Note: there are two
    Reference toolbar buttons. If you slide the cursor over the two buttons, you’ll find that one is “Absolute
    Reference” and the other is just “Reference”. You want the latter.

    9. Integration: You can have MNova select the peaks for integration
    automatically, but it is almost always preferable to select the peaks
    yourself. To manually integrate, click on the Integration icon
    on the toolbar and select Manual. Then you will be able to
    integrate each peak individually by dragging your mouse (left
    click and hold while dragging) from left to right across the region you
    would like to integrate. You can normalize the integral values to any peak
    of your choosing. In order to normalize the integral values, scroll over the
    peak of your choosing until it is red, and then Right Click à Edit
    Integral. In the dialog box that appears, type the number you would like to
    set that peak to in the Normalized box. To see the numerical value of the
    integrals look below each integral. To display a list of the integral values
    and the regions integrated go to View à Tables à Integrals.
    10. (Optional) To identify desired peaks, click on the Peak Picking
    icon to obtain an automatic peak picking analysis. Better: if
    you would like to choose only certain peaks, choose the Manual
    option and drag your mouse from the left side of the desired peak to the
    right side in order to mark the peak. Repeat this process for all the peaks you would like to identify.
    11. (Optional) You can create inset expansion plots on your spectrum (as shown below), using the
    Expansion tool. Click the Expansion icon, then drag across the portion of the spectrum you want
    to expand while holding down the left mouse button. When you release the mouse button, the
    inset will appear. Left click on the inset and you can Resize the inset spectrum using the boxes in the
    corner of the image. Finally, in order to move the spectrum, grab the green box above the middle of the
    inset spectrum (red arrow).

    2
    MestReNova page 3

    12. (Optional) To add annotations to your spectrum, use the toolbar at the bottom of the screen to add shapes
    or text. To choose which type of annotation you would like, click on the triangle next to the first icon.

    13. (Optional) To paste a Table of Parameters on the spectral window, follow the menu to “Parameters”:

    14. To Print or Save your spectrum choose File àPrint/Save. You can also convert the spectrum to a PDF:
    choose File àExport to PDF. It is strongly recommended that you save your processed spectrum as an
    MNova file, so you don’t have start completely over if you want to print again later, or make any changes.
    15. Manual Phasing (if required, see step 4): Manual phasing requires two phasing adjustments –
    the so-called zero order and first order phase corrections. To manually phase, click on the phase
    icon on the toolbar and select Manual Correction. A Phase Correction dialog box appears
    (below) and a cursor line (pivot point) appears on the largest peak in the spectrum. If the pivot point is on a
    peak near the middle of the spectrum, it is usually best to move the pivot point to a peak on one side of the
    spectrum or the other using the Position slide bar in the dialog box.
    As noted in the dialog box, apply the zero order correction (PH0) by left clicking (hold click) in the dialog
    box and drag up or down to flatten the baseline about the peak that has the pivot point on it. When that
    peak looks good, you are ready to apply the first order correction (PH1). To do so, look to a peak at the
    other end of the spectrum from the pivot point (do not move the pivot point) and right click (and hold) the
    mouse, again, dragging up or down to flatten the baseline around this peak. Once you are happy with your
    phasing, click OK in the dialog box.

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