INTRODUCTION TO

Basic processing of 1D and 2D NMR spectra

Dr C WillsMarch 2011

Today’s Workshop• Brief introduction• Processing 1D NMR • Processing multinuclear NMR• Processing 2D HSQC data• Stacked plots

MestReNova• Current version 6.2.1• Replaces MestreC, eliminates problems with processing

data from 400 MHz

• Site license - 150 users• Controlled from server in the NMR lab

• Distribution of license file• License per user per machine

Installation• License file obtained from C Wills• Download latest version of MestReNova from website

www.mestrelab.com• Install• Save license file to folder called licenses• Launch software, direct software to license file• Error messages about plug-ins (ignore)

Basic processing of a 1H spectrum

Opening the file

• Bruker Data

• JEOL data• 2 files for each spectrum• Which do I open?

• File 1 is the raw FID• File 3 is the processed data

(processed using JEOL Delta

parameters)

Processing a 1H NMR Spectrum

• Open file• Drag and drop quinine.mnova file from NMR workshop files into MestReNova

• Format workspace• Ensure Pages sidebar is open…View>Pages• Resize spectrum using

• Insert parameter Table• View>Tables>Parameters• Customize (deselect parameters which you don’t want to display)• Click Apply• Click Report• Resize windows to put parameter tables in top right hand side of page

• Peak pick• Click peak pick• Adjust manual threshold (expand peak pick drop down menu)• Double click on spectrum and change font size of peaks

• Integrate• Click integrate• Double click on integral and normalize• Double click on spectrum and change font size of integrals• View>Tables>Integrals• Click report and move table

• Multiplet analysis• Click multiplet analysis• Right click>show table of multiplets• Click report• Resize windows to tidy screen

• Processing a 2D NMR Spectrum

• Open file• From the bromobutane folder, drag all 3 files (proton, carbon and HMQC) into MestReNova

• Process • Look at the 1D overlays (proton and carbon), apply Apodization to the carbon NMR

(Processing>Apodization>Exponential>2Hz)• The intensity of the HMQC can be altered by using the scroll button on the mouse

• Import traces• Click show traces• From within the show traces drop down menu, click Setup• Drag the 1H spectrum onto the horizontal trace• Drag the 13C spectrum onto the vertical trace• Click Peak Pick, change the font size of the labels

• Stacked spectra

• Open files• Open the VT spectra folder, select all files (Ctrl+A), drag and drop onto MestReNova

• Process spectra• Select all spectra within MestReNova (click on spectrum in Pages Tab, Ctrl+A)• Processing>Apodization>Exponential (5Hz)

• Stack spectra• Click stacked spectra

• Change stacked angle• Double click on spectrum>select Spectrum>Common>Stacked angle• Change to 0 deg, Apply

• Autoscale spectrum• Click

• Stacked spectrum table• Click • Deselect any spectra you don’t wish to view

• Changing spectra colour• Double click on spectrum• Under common settings, change colour, click Apply

Stacked spectra• VT (variable temperature experiments)• Kinetic experiments• Comparison of spectra

• Save as .mnova• File can be reopened and further processing applied at any time

• Save as .pdf • Can choose whole document or current page• Spectra can be inserted directly into word documents

Saving files

More info • MestReNova website (mestrelab.com)• Online chat

• Manual • Tip of the Day