Transcript INTRODUCTION TO Basic processing of 1D and 2D NMR spectra Dr C Wills March 2011 Today’s Workshop • Brief introduction • Processing 1D NMR • Processing multinuclear.

INTRODUCTION TO
Basic processing of 1D and 2D NMR spectra
Dr C Wills
March 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
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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
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Open file
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Format workspace
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Click peak pick
Adjust manual threshold (expand peak pick drop down menu)
Double click on spectrum and change font size of peaks
Integrate
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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
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Ensure Pages sidebar is open…View>Pages
Resize spectrum using
Insert parameter Table
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Drag and drop quinine.mnova file from NMR workshop files into MestReNova
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
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Click multiplet analysis
Right click>show table of multiplets
Click report
Resize windows to tidy screen
• Processing a 2D NMR Spectrum
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Open file
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Process
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From the bromobutane folder, drag all 3 files (proton, carbon and HMQC) into MestReNova
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
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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
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Open files
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Process spectra
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Click
Stacked spectrum table
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Double click on spectrum>select Spectrum>Common>Stacked angle
Change to 0 deg, Apply
Autoscale spectrum
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Click stacked spectra
Change stacked angle
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Select all spectra within MestReNova (click on spectrum in Pages Tab, Ctrl+A)
Processing>Apodization>Exponential (5Hz)
Stack spectra
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Open the VT spectra folder, select all files (Ctrl+A), drag and drop onto MestReNova
Click
Deselect any spectra you don’t wish to view
Changing spectra colour
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Double click on spectrum
Under common settings, change colour, click Apply
Stacked spectra
• VT (variable temperature experiments)
• Kinetic experiments
• Comparison of spectra
Saving files
• 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
More info
• MestReNova website (mestrelab.com)
• Online chat
• Manual
• Tip of the Day