Users Guide - Home NMR Facility
TOPSPINUsers GuideCopyright (C) 2005 by Bruker BioSpin GmbHAll rights reserved. No part of this publication may be reproduced, stored in a retrieval system, or transmitted, in any form, or by any means without the prior consent of the publisher.Part Number H9469SA1 V2/January 31st 2005Product names used are trademarks or registered trademarks of their respective holders.
INDEXDONEINDEXBruker software support is available via phone, fax, e-mail, Internet, or ISDN.Please contact your local office, or directly:Address:Phone:Fax:E-mail:FTP:WWW:Bruker BioSpin GmbHSoftware DepartmentSilberstreifenD-76287 RheinstettenGermany 49 (721) 5161 455 49 (721) 5161 r.de / ftp.bruker.comwww.bruker-biospin.de / www.bruker-biospin.com
Chapter 1Getting Started . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .151.161.17Chapter 2Document Conventions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15Font Conventions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15File/directory Conventions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15User Action Conventions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15TOPSPIN Overview . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16Functionality . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16Available Documentation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17TOPSPIN license . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17Startup TOPSPIN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18Configuration . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18How to Display Spectra . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19How to Open Data from the Menu . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19How to Open Data from the Browser . . . . . . . . . . . . . . . . . . . . . . . . . . . 20How to Define Alias Names for Data . . . . . . . . . . . . . . . . . . . . . . . . . . . 20How to Open Data in Other Ways . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20How to Display Peaks, Integrals, . together with the Spectrum . . . . . . 20How to Display Projections/1D Spectra with 2D Spectra . . . . . . . . . . . . 21How to Superimpose Spectra in Multiple Display . . . . . . . . . . . . . . . . . 21How to Print or Export the Contents of a Data Window . . . . . . . . . . . . . 22How to Print Data . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 22How to Copy a Data Window to Clipboard . . . . . . . . . . . . . . . . . . . . . . 22How to Store (Export) a Data Window as Graphics File . . . . . . . . . . . . 22How to Process Data . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 22How to Archive Data . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 23How to Import NMR Data Stored in Special Formats. . . . . . . . . . . . . . . 24How to Fit Peaks and Deconvolve Overlapping Peaks . . . . . . . . . . . . . . 24How to Compute Fids by Simulating Experiments . . . . . . . . . . . . . . . . . 24How to Add Your Own Functionalities . . . . . . . . . . . . . . . . . . . . . . . . . . 25How to Create Macros . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25How to Create AU (automation) Programs . . . . . . . . . . . . . . . . . . . . . . 25How to Create Python Programs . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 26How to Automate Data Acquisition. . . . . . . . . . . . . . . . . . . . . . . . . . . . . 26The TOPSPIN Interface . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 272.12.2The Topspin Window . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 27How to Use Multiple Data Windows . . . . . . . . . . . . . . . . . . . . . . . . . . . 28How to Use the Title bar . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 29How to Use the Menu bar . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 29How to Use the Upper Toolbar . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30How to Use the Lower Toolbar . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 31Command Line Usage . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 333
42.32.42.52.62.72.8Chapter 3Trouble Shooting . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 433.13.23.33.43.5Chapter 4How to Put the Focus in the Command Line . . . . . . . . . . . . . . . . . . . . . 33How to Retrieve Previously Entered Commands . . . . . . . . . . . . . . . . . . 33Howto Change Previously Entered Commands . . . . . . . . . . . . . . . . . . . 33INDEXHow to Enter a Series of Commands . . . . . . . . . . . . . . . . . . . . . . . . . . . 34Command. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 34INDEX Line HistoryDONEStarting TOPSPIN commands from a Command Prompt . . . . . . . . . . . . . 35Function Keys and Control Keys . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 36Help in Topspin . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 39How to Open Online Help documents . . . . . . . . . . . . . . . . . . . . . . . . . . 39How to Get Tooltips . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 39How to Get Help on Individual Commands . . . . . . . . . . . . . . . . . . . . . . 40How to Use the Command Index . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40User Defined Functions Keys . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 41How to Open Multiple TOPSPIN Interfaces . . . . . . . . . . . . . . . . . . . . . . . 41General Tips and Tricks . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 43History, Log Files, Stack Trace . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 43How to Show or Kill TOPSPIN processes . . . . . . . . . . . . . . . . . . . . . . . . . 47What to do if TOPSPIN hangs . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 47How to Restart User Interface during Acquisition . . . . . . . . . . . . . . . . . 48Dataset Handling . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 494.14.24.3The Topspin Browser and Portfolio . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 49How to Open the Browser/Portfolio . . . . . . . . . . . . . . . . . . . . . . . . . . . . 51How to Open the Browser/Portfolio in a separate window . . . . . . . . . . 51How to Put the Focus in the Browser/Portfolio . . . . . . . . . . . . . . . . . . . 51How to Select Folders in the Browser . . . . . . . . . . . . . . . . . . . . . . . . . . 51How to Expand/Collapse a Folder in the Browser . . . . . . . . . . . . . . . . . 52How to Expand a Folder showing Pulse program and Title . . . . . . . . . . 52How to Add/Remove a Top Level Data Directory . . . . . . . . . . . . . . . . . 53How to Open a New Portfolio . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 53How to Save the current Portfolio . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 54How to Remove Datasets from the Portfolio . . . . . . . . . . . . . . . . . . . . . 54How to Find Data and Add them to the Portfolio . . . . . . . . . . . . . . . . . . 54How to Sort Data in the Portfolio . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 54How to Add, Remove or Interpret Alias Names . . . . . . . . . . . . . . . . . . . 55Creating Data . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 56How to Create a New Dataset . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 56Opening Data . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 57How to Open Data Windows Cascaded . . . . . . . . . . . . . . . . . . . . . . . . . 58How to Open Data from the Browser . . . . . . . . . . . . . . . . . . . . . . . . . . . 59How to Open Data from the Portfolio . . . . . . . . . . . . . . . . . . . . . . . . . . . 60
54.44.54.64.74.8Chapter 5How to Automatically Select the first expno/procno of a dataset . . . . . 60How to Open Data from the Topspin menu . . . . . . . . . . . . . . . . . . . . . . 61Howto Open Data from the Explorer, Konqueror or Nautilus . . . . . . . . 63INDEXHow to Open Data from the Command Line . . . . . . . . . . . . . . . . . . . . . 64Howto Open SpecialFormat Data . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 65INDEXDONEHow to Open a ZIP or JCAMP-DX file from the Windows Explorer . . 66Saving/Copying Data . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 66How to Save or Copy Data . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 66How to Save an Entire Dataset . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 67How to Save Processed Data . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 68How to Save Acquisition Data . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 68How to Save Processed Data as Pseudo Raw Data . . . . . . . . . . . . . . . . . 68Deleting Data . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 68How to Delete a Specific Dataset . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 68How to Delete Types of Datasets . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 69Searching/Finding Data . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 71How to Find Data . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 71How to Display one of the Found Datasets . . . . . . . . . . . . . . . . . . . . . . 73How to Select Data from the Found Datasets . . . . . . . . . . . . . . . . . . . . . 73How to Add Selected Datasets to the Portfolio . . . . . . . . . . . . . . . . . . . 74How to Save Selected Datasets to a List . . . . . . . . . . . . . . . . . . . . . . . . . 74Handling Data Files . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 74How to List/Open the Current Dataset Files . . . . . . . . . . . . . . . . . . . . . . 74How to List/Open the current Dataset Files in the Windows Explorer . 75Data Consistency Check . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 76Parameter Handling . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 795.15.2Processing Parameters . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 79How to Set a Processing Parameter from the Command Line . . . . . . . . 79How to Set Processing Parameters from the Parameter Editor . . . . . . . . 80How to Undo the Last Processing Parameter Change . . . . . . . . . . . . . . 81How to Display Processing Status Parameters . . . . . . . . . . . . . . . . . . . . 81How to Change Processed Data Dimensionality . . . . . . . . . . . . . . . . . . 81Acquisition Parameters . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 82How to Set Acquisition Parameters . . . . . . . . . . . . . . . . . . . . . . . . . . . . 82How to Set an Acquisition Parameter from the Command Line . . . . . . 82How to Set Acquisition Parameters from the Parameter Editor . . . . . . . 83How to Undo the Last Acquisition Parameter Change . . . . . . . . . . . . . . 84How to Set Pulse Program Parameters . . . . . . . . . . . . . . . . . . . . . . . . . . 84How to Display Acquisition Status Parameters . . . . . . . . . . . . . . . . . . . 84How to Get Probehead/Solvent dependent Parameters . . . . . . . . . . . . . 84How to Change Acquisition Data Dimensionality . . . . . . . . . . . . . . . . . 84
6How to Set Lock Parameters . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 85How to Set Routing Parameters . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 85Chapter 6Data Processing . . . . . . . . . . . . . . . . . . INDEX. . . . . . . . . . . . . . . . . . . . . . . . 876.16.26.36.4Chapter 7Printing/Exporting Data . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 957.17.2Chapter 8Interactive Processing . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 87How to Process DataDONEwith Single CommandsINDEX . . . . . . . . . . . . . . . . . . . . 87How to Process data with Composite Commands . . . . . . . . . . . . . . . . . 88Semi-automatic Processing . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 88How to Use the Processing Guide in Automatic mode . . . . . . . . . . . . . . 88How to Use the Processing Guide in Interactive mode . . . . . . . . . . . . . 90Processing Data with AU programs. . . . . . . . . . . . . . . . . . . . . . . . . . . . . 90Serial Processing using Python programs . . . . . . . . . . . . . . . . . . . . . . . . 91Printing/plotting Data. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 95How to Print/Plot from the Menu . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 95How to Plot Data from the Processing guide . . . . . . . . . . . . . . . . . . . . . 97How to Plot Data with the Plot Editor . . . . . . . . . . . . . . . . . . . . . . . . . . 97How to Print the Integral list . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 97How to Print the Peak list . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 98Exporting Data . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 99How to Copy data to Other Applications . . . . . . . . . . . . . . . . . . . . . . . . 99How to Store (Export) a Data Window as Graphics File . . . . . . . . . . . . 991D Display . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1018.18.28.38.4The 1D Data Window . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 101Displaying one Dataset in Multiple windows . . . . . . . . . . . . . . . . . . . . 102How to Reopen a Dataset in a Second/Third etc. Window . . . . . . . . . . 102How to Rescale or Shift one Dataset in Multiple windows . . . . . . . . . 103Changing the Display of a 1D Spectrum or FID . . . . . . . . . . . . . . . . . . 104How to Change the Vertical Scaling of the FID or Spectrum . . . . . . . 104How to Change the Horizontal Scaling of the FID or Spectrum . . . . . 104How to Shift a Spectral Region to the Left or to the Right . . . . . . . . . . 105How to Shift the Spectrum Up or Down . . . . . . . . . . . . . . . . . . . . . . . . 106Using the Tab bar . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 106How to Display the Spectrum . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 107How to Set Processing Parameters . . . . . . . . . . . . . . . . . . . . . . . . . . . . 107How to Set Acquisition Parameters . . . . . . . . . . . . . . . . . . . . . . . . . . . 108How to Edit the Title . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 109How to Edit the Pulse Program . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 109How to Display the Peak list . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 110How to Display the Integral list . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 115How to view Sample Information . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 121How to Open the Jmol Molecule Structure Viewer . . . . . . . . . . . . . . . 122
78.58.68.7Chapter 9How to Display the FID . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1241D Display Options . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 124Howto Toggle between Hertz and ppm Axis Units . . . . . . . . . . . . . . . 124INDEXHow to Switch on/off the Spectrum Overview display . . . . . . . . . . . . 124Howto Switch Y-axisDisplay . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 125INDEXDONEShow Display Properties/Regions/Files. . . . . . . . . . . . . . . . . . . . . . . . . 126How to Superimpose the Cursor Information . . . . . . . . . . . . . . . . . . . . 127How to Superimpose the Title on the Spectrum . . . . . . . . . . . . . . . . . . 127How to Superimpose the main Status Parameters on the Spectrum . . 127How to Superimpose the Integral Trails/Labels on the Spectrum . . . . 127How to Superimpose Peak Labels on the Spectrum . . . . . . . . . . . . . . . 127How to Show Individual Data Points of the Spectrum . . . . . . . . . . . . . 127How to Display the Main Dataset Properties . . . . . . . . . . . . . . . . . . . . 128How to Display a List of Files of a Dataset . . . . . . . . . . . . . . . . . . . . . 128Saving Display Region . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 130How to Save the Display Region for Re-display . . . . . . . . . . . . . . . . . 131How to Save the Display Region for Baseline or Phase Correction . . . 131How to Save the Display Region for Strip FT . . . . . . . . . . . . . . . . . . . 1312D Display . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1339.19.29.39.49.5The 2D Data Window . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 133Changing the Display of a 2D spectrum . . . . . . . . . . . . . . . . . . . . . . . . 134How to Change the Intensity Scaling . . . . . . . . . . . . . . . . . . . . . . . . . . 134How to Switch on/off Square 2D layout . . . . . . . . . . . . . . . . . . . . . . . . 135How to Zoom a 2D spectrum in/out . . . . . . . . . . . . . . . . . . . . . . . . . . . 136How to Shift a Spectral Region in the F2 direction (left/right) . . . . . . 137How to Shift a Spectral Region in the F1 direction (up/down) . . . . . . 137Show Display Properties/Regions/Files. . . . . . . . . . . . . . . . . . . . . . . . . 138Using the Tab bar . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 139How to Set Processing Parameters . . . . . . . . . . . . . . . . . . . . . . . . . . . . 140How to Set Acquisition Parameters . . . . . . . . . . . . . . . . . . . . . . . . . . . 140How to Display the Peak list . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 141How to Display the Integral list . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 142How to Display the FID . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1432D Display Options . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 144How to Switch between Hertz and ppm Axis Units in F2 and F1 . . . . 144How to Switch on/off the Spectrum Overview display . . . . . . . . . . . . 144How to Switch on/off the Projection display . . . . . . . . . . . . . . . . . . . . 145How to Switch on/off the Grid display . . . . . . . . . . . . . . . . . . . . . . . . . 147How to Display a 2D Spectrum in Contour Mode . . . . . . . . . . . . . . . . 148How to Set the 2D Contour Levels . . . . . . . . . . . . . . . . . . . . . . . . . . . . 149How to Store interactively set Contour Levels . . . . . . . . . . . . . . . . . . . 150
8How to Display a 2D spectrum in Image Mode . . . . . . . . . . . . . . . . . . 151How to Display a 2D Spectrum in Oblique Mode . . . . . . . . . . . . . . . . 151How to Rotate a 2D Spectrum in ObliqueMode . . . . . . . . . . . . . . . . . 153INDEXHow to Switch between Displaying Positive and Negative levels . . . . 153Chapter 103D Display . . . . . . . . . .DONE. . . . . . . . . . . .INDEX. . . . . . . . . . . . . . . . . . . . . . . 15510.110.210.3Chapter 11Plane Display Mode. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 155How to Switch to 2D Plane Display . . . . . . . . . . . . . . . . . . . . . . . . . . . 156How to Display various Plane Orientations . . . . . . . . . . . . . . . . . . . . . 156How to Display various Plane Positions (numbers) . . . . . . . . . . . . . . . 157Cube Display Mode . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 157How to Display the 3D Cube . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 157How to Rotate the 3D Cube . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 158How to Scale Up/Down the 3D Cube . . . . . . . . . . . . . . . . . . . . . . . . . . 158How to Reset the Cube Size and Orientation . . . . . . . . . . . . . . . . . . . . 158How to Switch Depth Cueing on/off . . . . . . . . . . . . . . . . . . . . . . . . . . 159How to Display a Cube Front or Side view . . . . . . . . . . . . . . . . . . . . . 159Using the Tab bar . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1591D Interactive Manipulation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16111.111.21D Interactive Phase Correction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 161How to Switch to Phase Correction Mode . . . . . . . . . . . . . . . . . . . . . . 161How to Perform a Typical 1D Interactive Phase Correction . . . . . . . . 162How to Set the Phase Pivot Point . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 162How to Perform Default Zero Order Phase Correction . . . . . . . . . . . . 163How to Perform Interactive Zero Order Phase Correction . . . . . . . . . . 163How to Perform Interactive First Order Phase Correction . . . . . . . . . . 163How to Perform 90, -90 or 180 Zero Order Phase Correction . . . . . . 163How to Reset the Phase to the Original Values . . . . . . . . . . . . . . . . . . 163How to Change the Mouse Sensitivity . . . . . . . . . . . . . . . . . . . . . . . . . 163How to Return from Phase Correction Mode with/without Save . . . . . 1641D Interactive Integration . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 164How to Switch to Integration Mode . . . . . . . . . . . . . . . . . . . . . . . . . . . 165How to Define Integral Regions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 166How to Select/Deselect Integral Regions . . . . . . . . . . . . . . . . . . . . . . . 166How to Read Integral Regions from Disk . . . . . . . . . . . . . . . . . . . . . . . 167How to Perform Interactive Bias and Slope Correction . . . . . . . . . . . . 168How to Set the Limit for Bias Determination . . . . . . . . . . . . . . . . . . . . 169How to Change the Mouse Sensitivity . . . . . . . . . . . . . . . . . . . . . . . . . 169How to Calibrate/Normalize Integrals . . . . . . . . . . . . . . . . . . . . . . . . . 169How to Scale Integrals with respect to Different Spectra . . . . . . . . . . . 170How to Delete Integral Regions from the Display . . . . . . . . . . . . . . . . 170How to Scale Selected Integrals . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 171
911.311.411.511.6How to Move the Integral Trails Up/Down . . . . . . . . . . . . . . . . . . . . . 172How to Cut Integral Regions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 172Howto Save Integral Regions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 172INDEXHow to Undo the Last Region Operation . . . . . . . . . . . . . . . . . . . . . . . 173Howto Return fromthe Integration Mode with/without Save . . . . . . . 173INDEXDONE1D Interactive Calibration . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 173How to Switch to Calibration Mode . . . . . . . . . . . . . . . . . . . . . . . . . . . 173How to Calibrate a Spectrum Interactively . . . . . . . . . . . . . . . . . . . . . . 1741D Multiple Display . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 175How Switch to Multiple Display Mode and Read Multiple Spectra . . 175How to Select/Deselect Datasets . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 178How to Remove a Dataset from Multiple Display . . . . . . . . . . . . . . . . 178How to Display the Sum or Difference Spectra . . . . . . . . . . . . . . . . . . 179How to Save the Sum or Difference Spectra . . . . . . . . . . . . . . . . . . . . 179How to Display the Next/Previous Name/Expno . . . . . . . . . . . . . . . . . 179How to Toggle between Superimposed and Stacked Display . . . . . . . 180How to Shift and Scale Individual Spectra . . . . . . . . . . . . . . . . . . . . . . 180How to Switch on/off the Display of Datapaths and Scaling Factors . . 181How to Return from Multiple Display mode . . . . . . . . . . . . . . . . . . . . 182How to Set the Colors of the 1st, 2nd, . Dataset . . . . . . . . . . . . . . . . . . 1821D Interactive Baseline Correction . . . . . . . . . . . . . . . . . . . . . . . . . . . . 182How to Switch to Baseline Correction Mode . . . . . . . . . . . . . . . . . . . . 182How to Perform Polynomial Baseline Correction . . . . . . . . . . . . . . . . 183How to Perform Sine Baseline Correction . . . . . . . . . . . . . . . . . . . . . . 183How to Perform Exponential Baseline Correction . . . . . . . . . . . . . . . . 184How to Preview the Baseline Corrected Spectrum . . . . . . . . . . . . . . . . 184How to Reset the Baseline Correction Line . . . . . . . . . . . . . . . . . . . . . 185How to Change the Mouse Sensitivity . . . . . . . . . . . . . . . . . . . . . . . . . 185How to Save the Baseline Correction and/or Return . . . . . . . . . . . . . . 185How to Perform Cubic Spline Baseline correction . . . . . . . . . . . . . . . . 185How to Delete Spline Baseline Points from the screen . . . . . . . . . . . . 186How to Return from Cubic Spline Baseline mode with/without Save . 1871D Interactive Peak Picking. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 187How to Switch to Peak Picking Mode . . . . . . . . . . . . . . . . . . . . . . . . . 188How to Define New Peak Picking Ranges . . . . . . . . . . . . . . . . . . . . . . 188How to Change Peak Picking Ranges . . . . . . . . . . . . . . . . . . . . . . . . . . 189How to Pick Peaks in Peak Picking Ranges only . . . . . . . . . . . . . . . . . 189How to Delete all Peak Picking Ranges . . . . . . . . . . . . . . . . . . . . . . . . 189How to Define Peaks Manually . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 190How to Pick Peaks Semi-Automatically . . . . . . . . . . . . . . . . . . . . . . . . 190How to Delete Peaks from the Peak List . . . . . . . . . . . . . . . . . . . . . . . 190
10How to Return from Peak Picking Mode with/without Save . . . . . . . . 191Chapter 122D Interactive Manipulation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19312.112.212.312.412.5Chapter 132D Interactive Phase Correction . . . .INDEX. . . . . . . . . . . . . . . . . . . . . . . . . . 193How to Switch to 2D Interactive Phase Correction . . . . . . . . . . . . . . . 193How to Perform a Typical2D InteractivePhase Correction . . . . . . . . 194DONEINDEXHow to Scale or Shift Individual Rows/Columns . . . . . . . . . . . . . . . . . 197How to Perform Smooth Phase Correction . . . . . . . . . . . . . . . . . . . . . . 198How to Perform 90, -90 or 180 Zero Order Phase Correction . . . . . . 199How to Reset the Phase to the Original Values . . . . . . . . . . . . . . . . . . 199How to Change the Mouse Sensitivity . . . . . . . . . . . . . . . . . . . . . . . . . 199How to Show the Next/Previous Row or Column . . . . . . . . . . . . . . . . 199How to Arrange Rows or Columns . . . . . . . . . . . . . . . . . . . . . . . . . . . . 200How to Return from Multi-1D Phase to 2D Phase Display . . . . . . . . . 200How to Return from 2D Phase Mode . . . . . . . . . . . . . . . . . . . . . . . . . . 2002D Multiple Display and Row/Column Handling . . . . . . . . . . . . . . . . . 200How Switch to Multiple Display mode and Read Multiple Spectra . . . 201How to Align Multiple 2D Spectra . . . . . . . . . . . . . . . . . . . . . . . . . . . . 203How to Scan Rows/Columns . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 203How to Grab a Row/Column . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 204How to Extract a Row/Column . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 205How to Copy Contour Levels from First to Other Spectra . . . . . . . . . . 205How to Switch on/off 2D contour display . . . . . . . . . . . . . . . . . . . . . . 205How to Position the Baseline of the Row/Column . . . . . . . . . . . . . . . . 2062D Interactive Calibration . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 206How to Switch to 2D Calibration mode . . . . . . . . . . . . . . . . . . . . . . . . 206How to Perform 2D Calibration . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2072D Chemical Shift Distance Measurement . . . . . . . . . . . . . . . . . . . . . . 208How to Measure a 2D Chemical Shift Distance . . . . . . . . . . . . . . . . . . 2082D Integration . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 208Data Window Handling . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21113.1Data Windows . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 211How to Move a Data Window . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 212How to Resize a Data Window . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 212How to Select (activate) a Data Window . . . . . . . . . . . . . . . . . . . . . . . 213How to Open a New empty Data Window . . . . . . . . . . . . . . . . . . . . . . 214How to Arra
DONE INDEX INDEX Bruker software support is available via phone, fax, e-mail, Internet, or ISDN. Please contact your local office, or directly: Address: Bruker BioSpin GmbH
Aug 01, 2018 · 1H NMR, 19F NMR, 31P NMR experiments -about 3 5 mg 13C NMR short run experiment (0.5 -1 hr) about 20 50 mg; long run experiment about 5 10 mg 0.6-0.7 ml of NMR solvent is appropriate for the right solvent level in NMR tube. Unsuitable solvent level can lea
1985 –First Protein Structure solved by NMR 2009 –First 1 Gigahertz NMR Spectrometer (23.5 T) 2019 –High Temperature Superconducting Magnets 1.1 GHz NMR, St. Jude, Memphis TN 1.2 GHz NMR, Florence, Italy 1938 –NMR of LiCl molecular beams. Rabi (Columbia University) 1946 –NMR
NMR SOLVENTS Deuterated Solvents for NMR NMR Solvents NMR Reference Standards NMR Tubes. Cambridge Isotope Laboratories, Inc. www.isotope.com s tel: 978-749-8000 800-322-1174 (USA) fax: 978-749-2768 cilsales@isotope.com TABLE OF CONTENTS
4. The Listener invokes NMR Scripts in the Magical or AU scripting languages to control the NMR. Installation The One-Minute NMR Software comes pre-installed on a PC. For Windows-based spectrometers it is possible to install the One-Minute NMR software on the NMR console computer. Detailed installation inform
5 nuclear magnetic resonance (nmr) spectroscopy 33 5.1 the physics of nuclear spins and nmr instruments 33 5.2 continuous wave (cw) nmr spectroscopy 37 5.3 fourier-transform (ft) nmr spectroscopy 39 5.4 chemical shift in 1h nmr spectroscopy 40 5.5 spin-spin coupling in 1h nmr spectroscopy 50
14.1 An Introduction to NMR Spectroscopy A. The Basics of Nuclear Magnetic Resonance (NMR) Spectroscopy nuclei with odd atomic number have a S ½ with two spin states ( 1/2 and -1/2) 1H NMR (proton NMR): determines number and type of H atoms 13C NMR (proton
5 Experiment 8.16 - Quantitative 13C NMR Spectroscopy with Inverse Gated 1H-Decoupling 68 Experiment 8.17 - NMR Using Liquid-Crystal Solvents 68 CHAPTER 9 - HETERONUCLEAR NMR SPECROSCOPY 70 SUMMARY 70 Experiment 9.1 - 1H-Decoupled 15N NMR Spectra with DEPT 70 Experiment 9.2 - 1H-Coupled 15N NMR Spectra
EMORY NMR Center 2 Introduction: NMR Experiment Procedures Step 1. Login Varian NMR spectrometers are controlled by a host Sun computer or PC. For security and administration reasons, all research groups at Emory University are issued their group usernames and passwords for the host computers. All authorized NMR users must use their group
