Users Guide - Facultad de Ciencias

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INDEXDONEINDEXBruker software support is available via phone, fax, e-mail, Internet, or ISDN.Please contact your local office, or directly:Address: Bruker BioSpin GmbHSoftware DepartmentSilberstreifenD-76287 RheinstettenGermanyPhone: +49 (721) 5161 455Fax: +49 (721) 5161 943E-mail: nmr-software-support@bruker-biospin.deFTP: ftp.bruker.de / ftp.bruker.comWWW: www.bruker-biospin.de / www.bruker-biospin.com
Chapter 1 Getting Started . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 151.1 Document Conventions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15Font Conventions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15File/directory Conventions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15User Action Conventions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 151.2 TOPSPIN Overview . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16Functionality . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16Available Documentation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 171.3 TOPSPIN license . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 171.4 Startup TOPSPIN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 181.5 Configuration . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 181.6 How 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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 201.7 How to Display Peaks, Integrals, ... together with the Spectrum . . . . . . 201.8 How to Display Projections/1D Spectra with 2D Spectra . . . . . . . . . . . . 211.9 How to Superimpose Spectra in Multiple Display . . . . . . . . . . . . . . . . . 211.10 How 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 . . . . . . . . . . . . 221.11 How to Process Data . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 221.12 How to Archive Data . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 231.13 How to Import NMR Data Stored in Special Formats. . . . . . . . . . . . . . . 241.14 How to Fit Peaks and Deconvolve Overlapping Peaks . . . . . . . . . . . . . . 241.15 How to Compute Fids by Simulating Experiments . . . . . . . . . . . . . . . . . 241.16 How to Add Your Own Functionalities . . . . . . . . . . . . . . . . . . . . . . . . . . 25How to Create Macros . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25How to Create AU (automation) Programs . . . . . . . . . . . . . . . . . . . . . . 25How to Create Python Programs . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 261.17 How to Automate Data Acquisition. . . . . . . . . . . . . . . . . . . . . . . . . . . . . 26Chapter 2 The TOPSPIN Interface . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 272.1 The 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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 312.2 Command Line Usage . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 333
Page 1: TOPSPINUsers GuideCopyright (C) 200
Page 5 and 6: How to Automatically Select the fir
Page 7 and 8: How to Display the FID . . . . . .
Page 9 and 10: How to Move the Integral Trails Up/
Page 11 and 12: INDEXINDEX DONEHow to Read a Window
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Page 25 and 26: Getting Started 25task mathematical
Page 27 and 28: Chapter 2The TOPSPIN Interface2.1 T
Page 29 and 30: The TOPSPIN Interface 29• can be
Page 31 and 32: The TOPSPIN Interface 31Switch to p
Page 33 and 34: The TOPSPIN Interface 33Buttons for
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Page 37 and 38: The TOPSPIN Interface 37Focus in th
Page 39 and 40: The TOPSPIN Interface 392.6 Help in
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Page 45 and 46: Trouble Shooting 45window:INDEXINDE
Page 47 and 48: Trouble Shooting 473.3 How to Show
Page 49 and 50: Chapter 4Dataset Handling4.1 The To
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Dataset Handling 53Note that collap
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Dataset Handling 552. Choose Sort m
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Dataset Handling 573. Click the dow
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Dataset Handling 59INDEXINDEXDONEFi
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Dataset Handling 633. In the appear
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Dataset Handling 652. Specify a pro
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Dataset Handling 671. Click File "
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Dataset Handling 69INDEXINDEXDONEYo
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Dataset Handling 71To select multip
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Dataset Handling 75! Right-click in
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Dataset Handling 77data are consist
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80 Parameter Handlingfor 2D data, t
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82 Parameter Handlings mc2Note that
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84 Parameter Handling! Use the scro
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Chapter 6Data Processing6.1 Interac
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Data Processing 89INDEXINDEXDONEFig
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Data Processing 91program, just ent
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Data Processing 93Browse for existi
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Chapter 7Printing/Exporting Data7.1
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Printing/Exporting Data 97Use plot
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Printing/Exporting Data 997.2 Expor
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102 1D Displaydatafieldtitle barTab
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104 1D Display8.3 Changing the Disp
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106 1D Displayor! Click one of the
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108 1D DisplayStatus parameter disp
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110 1D DisplayThis allows you to ed
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112 1D Display• Export...Export s
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114 1D DisplayINDEXDONEINDEXFigure
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116 1D DisplayRange (F1) to : the r
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118 1D Display2. Right-click any in
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120 1D Display• Expand allExpand
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122 1D DisplayRemove the selected i
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124 1D DisplayHow to Display the FI
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126 1D Display8.6 Show Display Prop
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128 1D DisplayHow to Display the Ma
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130 1D DisplayINDEXDONEINDEXThe con
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Chapter 92D Display9.1 The 2D Data
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2D Display 135orIncrease/decrease t
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2D Display 137b) Click OKRetrieve p
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2D Display 139INDEXINDEXDONEHere yo
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2D Display 141INDEXINDEXDONEHow to
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2D Display 143INDEXINDEXDONEThis di
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2D Display 145With the spectrum ove
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2D Display 147INDEXINDEXDONEFigure
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2D Display 149How to Set the 2D Con
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2D Display 151pressing Alt+PageUp:!
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2D Display 153:INDEXINDEXDONEFigure
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156 3D DisplayINDEXDONEINDEXFigure
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158 3D DisplayINDEXDONEINDEXHow to
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160 3D Displaytab will display the
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162 1D Interactive Manipulation11.1
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164 1D Interactive ManipulationIncr
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166 1D Interactive ManipulationHow
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168 1D Interactive ManipulationINDE
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170 1D Interactive Manipulation3. E
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es172 1D Interactive ManipulationHo
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176 1D Interactive Manipulationdow.
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178 1D Interactive ManipulationThe
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184 1D Interactive ManipulationPerf
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Chapter 122D Interactive Manipulati
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2D Interactive Manipulation 195INDE
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2D Interactive Manipulation 197Note
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2D Interactive Manipulation 199unti
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2D Interactive Manipulation 201nucl
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2D Interactive Manipulation 203How
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2D Interactive Manipulation 205Fig.
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2D Interactive Manipulation 207INDE
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2D Interactive Manipulation 209! cl
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Chapter 13Data Window Handling13.1
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.Data Window Handling 213INDEXINDEX
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Data Window Handling 215INDEXINDEXD
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Data Window Handling 217or! Click W
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Data Window Handling 219• Each cu
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222 Analysis14.2 1D Signal to Noise
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224 Analysis3. Enter new limit valu
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226 AnalysisINDEXDONEINDEXFigure 14
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228 Analysisboxes:• All for all q
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230 Analysisor! Click the radio but
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232 Analysis2. Click Saveto save al
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234 AnalysisCQ(Quad) - Quadrupolar
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ES238 AnalysisINDEXDONEINDEXFigure
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240 Analysis• Click the Setup but
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242 Analysistoolbar. Fig. 14.11 sho
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244 Analysispeak picking is require
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246 Analysis1. Click the button (it
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248 AnalysisSelect the previous lev
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252 Analysisshown in Fig. 14.18.IND
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Chapter 15AcquisitionThis chapter d
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Acquisition 257required parameters.
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Acquisition 259Set SFO1, O1, O2 and
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Acquisition 261INDEXINDEXDONEFigure
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Acquisition 26315.5 LockingThe lock
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Acquisition 269The dataset will app
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Acquisition 271opens two extra butt
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Acquisition 275where you can enter
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Acquisition 277INDEXINDEXDONEHere,
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Acquisition 281How to Calculate the
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Acquisition 283and hard pulse. The
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Acquisition 285• is set to the fi
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Acquisition 287A minimum of two sha
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Acquisition 289and selected a phase
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Acquisition 293to 90° and the Type
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Acquisition 295• Enter Total Rota
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Acquisition 29714.Click OKINDEXINDE
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300 Configuration/AutomationHow to
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302 Configuration/Automationnow. Wa
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304 Configuration/AutomationHow to
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Chapter 17Remote Control17.1 Remote
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Remote Control 309INDEXINDEXDONEFig
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Remote Control 311network traffic.
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314 User Preferences(see Fig. 18.1)
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316 User PreferencesWindows 2000, t
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318 User Preferences3. Click the Ch
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320 User Preferences• The value a
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322 User Preferences1. Click Option
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324 User Preferencesfrom the appear
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326 User Preferences3. Set the Stat
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Chapter 19User ExtensionsTOPSPIN of
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User Extensions 331int first, max;c
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User Extensions 333of the users pro
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User Extensions 335Add User-Defined
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User Extensions 337INDEXINDEXDONEFi
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User Extensions 339user properties
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IndexSymbols*2 command 31, 37, 104,
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I-3font 321in multiple display mode
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I-5user 19, 50, 56variables 68datas
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I-7extend the Topspin functionality
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I-9baseline points 186Bruker AU pro
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I-11mode 1D 188ranges in 1D 189peak
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I-13color scheme 318cubic spline ba
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I-15peak labels 127spectra 21title
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