NMR Processing Software

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:
- MNova Quick Guide.pdf
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
- Local Installation of MNova.pdf

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:

MNova Quick Guide.pdf

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.

Zerofilling and Linear Prediction: Upper menu bar: Processing ⇒ Zero Filling and LP
Hint: An increase of datapoint (e.g. doubling) improves digital resolution
Line-Broadening: Upper menu bar: Processing ⇒ Apodization ⇒ activate Exponential ⇒ enter pos. value
Effect: Improves signal to noise, but results in broader lines (try 1 Hz for carbon nmr)
Resolution enhancement: Upper menu bar: Processing ⇒ Apodization ⇒
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
Phase correction: Upper menu bar: Processing ⇒ Phase Correction ⇒ Manual 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 1^st 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
Baseline correction: Upper menu bar: Processing ⇒ Baseline ⇒ Full 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:

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

Load proton NMR spectrum
Upper menu bar: Analysis ⇒ Reference ⇒ Reference ⇒ 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)

2^nd 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 1^st 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: Analysis ⇒ Reference ⇒ Absolute 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:

Upper menu bar: Analysis ⇒ Peak-Picking ⇒ Automatic
Upper menu bar: Analysis ⇒ Peak-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.
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:

Upper menu bar: Analysis ⇒ Integration ⇒ Autodetect Regions
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)

NMR Processing Software

MNova - Start & Local Installation

MNova - Quick Access

SpinWorks - Freeware