NMR Processing Software

© Mestrelab Research

For all members of IVV4 Naturwissenschaften a campus license of MNova is available. This allows students and staff of all participating departments to use MNova on any NWZ or private computer. In case of  installation on a private PC, you have to renew the license every 90 days, which can be done by connecting to the WWU network via VPN and launching MNova.

  • MNova - Start & Local Installation

    Manual:

    Programmfeatures MNova:

    • After loading the NMR raw data (fid oder ser), processing is done by the software automatically
    • Processing of Bruker, Agilent and Jeol data
    • 1H and 13C predictor module to predict 1H and 13C spectra
    Start of MNova within NWZ environment
    • All programs ⇒ Chemie ⇒ MNova

    Start of MNova within CITRIX environment

    • Use the VPN client anyconnect to connect your computer with the network of the WWU
    • Now you will also be able to connect to the NMR server (\\mora\nmr) to dowload your NMR data on your local disk and to process it with MNova
      (students in practical OC courses will find their NMR data on the N network map of NWZ, see NMR for practical OC courses)
    • Start the CITRIX-Receiver: https://nwzcitrix.nwz.wwu.de/Citrix/NWZCitrixWeb/
      ⇒ Allow the access to your local data. Otherwise you won't be able to load your NMR data in MNova
      (When you visit this site for the first time, you will be asked to install the Citrix receiver)
    • You will find the button to launch MNova in the APPS

    Local Installation of MNova on your own computer

  • MNova - Quick Access

    A MNova file contains separate pages for each measurement. So each NMR spectrum (1H, 13C, gCOSY and gHSQC) gets its own page. There exists only one command to open and process fids. So, after clicking on the fid or ser file you will get the full processed NMR data immediatly. Nevertheless, sometimes it's necessary to redo some processing steps manually (e.g. phase and baseline correction, to get accurate integration). After editing all spectra, you'll get one comprehensive MNova file, which contains all NMR data you've recorded and processed before.

    Manual:

    Access the program

    • Start ⇒ All Programs ⇒ Chemie ⇒ MNova

    Open and process a file (e.g. a proton NMR)

    • Ctrl O
    • Browse to the right directory and click on the fid file to load and process the proton NMR spectrum
    • Full Processing like phase correction is done by MNova automatically
    Open and process an additional file (e.g. a carbon NMR spectrum)
    • Ctrl M ⇒ a new empty page will be generated
    • Ctrl O
    • Browse to the right directory and click on the fid file to load and process the carbon NMR spectrum

    Display expanded regions

    • Middle menu bar: Zoom Button ⇒ Point the cursor into the spectrum, click and drag the left mouse button (LM) to select the region to be expanded
    • Enter ESC-Key to leave zoom mode

    Adjusting signal height

    • Vertical Scaling is done by using the scroll wheel
    Manual processing of NMR data

    The middle menu bar shows icons to start most of the processing steps, mentioned further down (exception: Zerofilling). In addition, you can use the pulldown menu Processing  of  the upper menu bar.

    1. Zerofilling and Linear Prediction: Upper menu bar: ProcessingZero Filling and LP
      Hint: An increase of datapoint (e.g. doubling) improves digital resolution
    2. Line-Broadening: Upper menu bar: ProcessingApodization ⇒ activate Exponential  ⇒ enter pos. value
      Effect: Improves signal to noise, but results in broader lines (try 1 Hz for carbon nmr)
    3. Resolution enhancement: Upper menu bar: ProcessingApodization
      Activate Exponential  ⇒ enter neg. value (e.g. -0.4 Hz) and
      Activate Gaussian  ⇒ enter pos. value (e.g. 0.2 Hz)
      Effect: Improves the resolution, but signal to noise gets worse
    4. Phase correction: Upper menu bar: Processing ⇒ Phase CorrectionManual Correction
      a) Shift the pivot point (vertical blue line) onto an intense signal at the left side of the spectrum
      b) Phase correction 0. order for the signal at the pivot point: Point the cursor into the blue area, press and shift left mouse button (LM)
      c) Phase correction 1st order for the signals at the right side of the spectrum: Point the cursor into the blue area , press and shift right mouse button (RM)
      d) Close the phase correction window
    5. Baseline correction: Upper menu bar: ProcessingBaselineFull Auto (Whittaker Smoother)
      Hint: Apply the baseline correction especially for measurements with large SW values

    IUPAC referencing

    If you measure a set of NMR data, firstly, the proton NMR spectrum has to be referenced to the TMS signal (0 ppm). According to the IUPAC recommendation from 2001, the referencing of all other spectra will then be calculated by using the UNIFIED SCALE. Thus, using a suitable secondary reference compound is no longer recommended!

    In case of an inaccurate referencing of the proton NMR spectrum by the spectrometer, you have to redo the referencing for the whole NMR data set:

    1st step: Reference the TMS signal of the proton NMR spectrum:

    • Load proton NMR spectrum
    • Upper menu bar: AnalysisReferenceReference ⇒ Point the cursor to the TMS signal and enter 0
      (If no TMS was added to the sample, you can reference the residual protonated solvent signal instead)

    2nd step: All other spectra of your sample, which were recorded on the same day and with the same spectrometer (same lockfrequency!), have to be referenced by using the UNIFIED SCALE  relative to the before referenced proton NMR  spectrum (see 1st step):

    • Load all other spectra of your sample, which have been measured on the same day and spectrometer as the proton NMR spectrum
    • Upper menu bar: AnalysisReferenceAbsolute Reference 
      At the top of the appearing dialog box you'll find the proton NMR spectrum of your dataset predefined as reference
      All other spectra are preselected for absolute referencing
    • Click OK

    Peak-Picking

    There are several options available:

    1. Upper menu bar: Analysis Peak-Picking ⇒ Automatic
    2. Upper menu bar: AnalysisPeak-Picking ⇒ Manual Threshhold
      ⇒ Press and hold left mouse button and drag the mouse through the spectrum. The appearing red segment defines all signals for peak picking.
    3. Upper menu bar: Analysis Peak-Picking ⇒ Peak by Peak
      ⇒ Click on each peak in the spectrum that you wish to identify and their chemical shifts will be marked on the spectrum

    The pulldown menu Peak-Picking  shows further commands to manipulate the appearance of pick picking.

    Enter ESC-Key to leave the peak picking mode!

    Integration

    There are several options available:

    1. Upper menu bar: Analysis Integration ⇒ Autodetect Regions
    2. Upper menu bar: Analysis Integration ⇒ Manual
      ⇒ Point the cursor left to the signal, click and drag the mouse to select the area to be integrated

    To normalize an integral, point the cursor onto the integral line and click the right mouse button (RM). Select Edit Integral in the appearing context menu and define the Normalized parameter (e.g. 3 for a single methyl group).

    Enter the ESC-Key to leave the integration mode!

    Determine distance of two signals

    • C ⇒ a crosshair is shown
    • Point the vertical line to the left signal, hold the left mouse button and drag the mouse to the right signal
      ⇒ The distance in Hz will be displayed
    • Enter ESC-Key to leave crosshair mode!

    Generation of pages with staggered plots

    • Page 1: Load 13C-spectrum (fid)
    • Page 2: Load DEPT
    • Activate both pages with Ctrl+LM (⇒ orange border)
    • Menubar on the top: Stack ⇒ Stack Items

    2D NMR spectra with external projections

    • Page 1: Load 1H NMR spectrum (fid)
    • Page 2: Load 13C NMR spectrum (fid)
    • Page 3: Load gHSQC
    • Left menubar: Click on "Show Traces Button" (Icon with 2D-Plot + projections) with LM
    • Left menubar: Use Setup, in pulldown menu of the Show Traces Buttons
    • Choose the 1H und 13C projections and assign to the vertical or horizontal trace.

    Display of acquisition parameters

    • Upper menu bar: View Tables ⇒ Parameters
      (e.g. to find out the spectrometer frequency of a X nuclei spectrum)

    Prediction of NMR spectra with NMR Predict

    • Draw the structure with ChemDraw and copy and paste it with Ctrl C / Ctrl V to a new page in MNova
    • Menubar on the top: Predict ⇒ 1H spectrum    or   Predict ⇒ 13C spectrum

    Some Shortcuts

    Ctrl C / Ctrl V Copy/Paste for example to copy a ChemDraw structure to a page
    Ctrl O Load NMR data
    Ctrl M New page
    Ctrl Z Undo last action
    Z Activates Zoom mode
    C Activates Crosshair
    I Activates Manual Integration
    K Activates Threshhold Peak Picking
    Ctrl K Activates Peak by Peak Peak Picking
    P Activates panning mode
    X Activates 'Cut' mode
    V Activates 'Restore Cut' mode
    Space Bar Temporarily activates panning mode
    Esc De-selects a previously selected tool

  • SpinWorks - Freeware

    SpinWorks features:

    • Processing of 1D and 2D NMR data
    • Loads Bruker and Varian data

    • Analysis of spin systems
    • Lineshape analysis for dynamic NMR
    Precondition
    • SpinWorks needs a directory with write-access, to store data temporarily (e.g. C:\Temp).
      (Edit --> Edit Start-Up Options --> Writable Scratch Path)
    Start of SpinWorks within NWZ environment
    • All programs ⇒ Chemie ⇒ SpinWorks

    Start of SpinWorks within CITRIX environment

    • Use the VPN client anyconnect to connect your computer with the network of the WWU
    • Now you will also be able to connect to the NMR server (\\mora\nmr) to dowload your NMR data on your local disk and to process it with SpinWorks
      (students in practical OC courses will find their NMR data on the N network drive of NWZ, see NMR for Practical Courses in Organic Chemistry)
    • Start the CITRIX-Receiver: https://nwzcitrix.nwz.wwu.de/Citrix/NWZCitrixWeb/
      ⇒ Allow the access to your local data. Otherwise you won't be able to load your NMR data in SpinWorks
      (When you go to this site for the first time, you will be asked to install the Citrix receiver)
    • You will find the button to launch SpinWorks in the APPS

    Local Installation of SpinWorks on your own computer

    • Download the installation file of SpinWorks from the internet (Developper: Kirk Marat, Universitiy of Manitoba)