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{\*\generator Microsoft Word 11.0.6359;}{\info{\title Linear Prediction in 1D }{\author Dr. Frode Rise}{\operator Bror Johan Wik}{\creatim\yr2005\mo1\dy12\hr17\min35}{\revtim\yr2005\mo1\dy12\hr17\min35}{\version2}{\edmins1}{\nofpages3}{\nofwords849}
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\f37\fs24\lang1033\langfe1033\cgrid\langnp1033\langfenp1033 {\b\f4\fs48\up6\insrsid3680138 
\par 
\par }{\b\f4\fs48\insrsid3680138 Linear Prediction in 1D 
\par 
\par NMR SPECTROSCOPY
\par }{\b\f4\fs28\insrsid3680138 (Xwinnmr }{\b\f4\fs28\insrsid13723735 for }{\b\f4\fs28\insrsid8219315 P}{\b\f4\fs28\insrsid13723735 C, version 3.5}{\b\f4\fs28\insrsid3680138 )
\par }{\b\f4\fs48\insrsid3680138 
\par on 
\par 
\par }{\b\f4\fs48\insrsid13723735 
\par }{\b\f4\fs48\insrsid8984962 DPX 200}{\b\f4\fs48\insrsid3680138 ,}{\b\f4\fs48\insrsid13723735  DPX 300and DRX 500}{\b\f4\fs48\insrsid3680138 
\par 
\par 
\par }{\b\f4\fs48\insrsid13723735 
\par 
\par }{\b\f4\fs48\insrsid3680138 
\par 
\par }{\b\f4\fs48\insrsid13723735 
\par 
\par }{\b\f4\insrsid3680138 Department of Chemistry
\par University of Oslo
\par }\pard \qc \li0\ri0\sl360\slmult0\widctlpar\aspalpha\aspnum\faauto\adjustright\rin0\lin0\itap0 {\b\f4\insrsid480389 January}{\b\f4\insrsid3680138  }{\b\f4\insrsid13723735 200}{\b\f4\insrsid480389 5}{\b\f4\insrsid3680138 .
\par }{\b\f4\fs28\insrsid3680138 Version I}{\b\f4\fs28\ul\insrsid3680138 
\par }{\f4\insrsid3680138 
\par }{\fs18\insrsid13723735 200}{\fs18\insrsid480389 5}{\fs18\insrsid3680138 .  \'a9 F. Rise}{\fs18\insrsid8219315 , B.J. Wik}{\b\f4\insrsid3680138 
\par }{\b\fs36\up6\insrsid3680138 \page }{\insrsid3680138 
\par }\pard \qj \li0\ri0\sl360\slmult0\widctlpar\aspalpha\aspnum\faauto\adjustright\rin0\lin0\itap0 {\b\insrsid3680138 Log in and start xwinnmr.}{\insrsid3680138   You should also know how to zero fill before using this manual.
\par 
\par \tab \tab 
Linear prediction is a mathematical procedure where a missing part of a FID can be constructed.  Most linear prediction procedures are based on "singular value decomposition" (LPSVD), a digital processing technique which presupposes that the signal is com
p
osed of exponentially damped sinusoid curves.  The information (frequencies, phases, amplitudes) in the part of the FID that does exist is used to calculate the part that is missing.  The calculated part is then added to the end of the original real exist
i
ng FID and the new combined "FID" is then used in the Fourier transform process.  This is a much better way of processing half good data than simply zero filling the missing portion of the FID.  Linear prediction can be used forward in time (the last part
 
of the FID is missing) or backwards in time (the first part of the FID is missing).  Linear prediction is extremely useful in 2D NMR as a way of reducing experiment time and/or improving the quality of already existing data sets.  In our laboratory the li
near prediction is routinely used in for 2D spectra acquired at the DRX 500 instrument for the following types of 2D spectra: GS-HMQC, GS-HMBC, GS-COSY, COSY, TOCSY, NOESY, ROESY, COLOC and XHCORR (By Dirk Petersen for you). 
\par \tab \tab }{\b\insrsid3680138 In 1D spectra linear prediction is extremely useful for spectra where the FID has not decayed to zero when the acquisition time (AQ) is over.}{\insrsid3680138   This often happens with s}{\ul\insrsid3680138 
low relaxing nuclei}{\insrsid3680138  (quaternary carbons for instance) and for experiments with extremely }{\ul\insrsid3680138 wide sweep widths}{\insrsid3680138  (wide ppm 
area).  If you do not have time to use long acquisition time (AQ) and long D1 (= 10 seconds or more for the relaxation delay) between the pulses you can use linear prediction as an alternative to increase the signal to noise (S/N) ratio for small intensit
y carbon resonances.  The digital resolution is also increased whenever linear prediction is used.
\par 
\par }\pard \qj \fi-284\li284\ri0\sl360\slmult0\widctlpar\aspalpha\aspnum\faauto\adjustright\rin0\lin284\itap0\pararsid15867848 {\insrsid3680138 1.\tab }{\insrsid15867848 To do this exercise you need a dataset with an }{\b\insrsid15867848\charrsid15867848 aq}{
\insrsid15867848  of approx. 0.4 s. }{\insrsid3680138 This is too short to get full T1 relaxation and the FID is cut (truncated) before it is down to zero. Click on the appropriate button (FID).  If you have your own dataset with a non decayed FID use}{
\insrsid15867848  }{\insrsid3680138 that.  }{\insrsid8984962 You can also make one yourself by setting }{\b\insrsid8984962\charrsid8984962 aq}{\insrsid8984962  to 0.4 s in the usual 1H setup.}{\insrsid3680138 
\par }\pard \qj \li0\ri0\sl360\slmult0\widctlpar\aspalpha\aspnum\faauto\adjustright\rin0\lin0\itap0 {\insrsid3680138 
\par }\pard \qj \fi-284\li284\ri0\sl360\slmult0\widctlpar\aspalpha\aspnum\faauto\adjustright\rin0\lin284\itap0\pararsid15867848 {\insrsid3680138 2.\tab }{\insrsid15867848 If you want to use an existing dataset you should do as follows: }{\insrsid3680138 Type }
{\b\insrsid3680138 wrd}{\b\f3\fs28\insrsid13723735 {\field{\*\fldinst SYMBOL 191 \\f "Symbol" \\s 14}{\fldrslt\f3\fs28}}}{\insrsid3680138   this is the command for copying the dataset which }{\insrsid15867848 is on screen to another disk }{
\insrsid3680138 (home or other place) for permanent storage and at the same time }{\b\insrsid3680138 change the ownership}{\insrsid15867848  of }{\insrsid3680138 the files.  
\par }\pard \qj \li0\ri0\sl360\slmult0\widctlpar\aspalpha\aspnum\faauto\adjustright\rin0\lin0\itap0 {\insrsid3680138 
\par Enter target data set }{\b\insrsid3680138 NAME:}{\insrsid3680138 \tab \tab \tab \tab }{\insrsid15867848      }{\b\insrsid3680138\charrsid15867848 LINEARPRE}{\b\f3\fs28\insrsid13723735 {\field{\*\fldinst SYMBOL 191 \\f "Symbol" \\s 14}{\fldrslt\f3\fs28}}}{
\b\insrsid3680138 \tab \tab }{\insrsid3680138 (use your own expname)}{\b\insrsid3680138 
\par }{\insrsid3680138 Enter target data set}{\b\insrsid3680138  EXPNO:\tab \tab \tab \tab 1}{\b\f3\fs28\insrsid13723735 {\field{\*\fldinst SYMBOL 191 \\f "Symbol" \\s 14}{\fldrslt\f3\fs28}}}{\b\insrsid3680138 \tab \tab \tab \tab }{\insrsid3680138 
(use the expno seen in the top part of the xwinnmr window).
\par Enter target data set }{\b\insrsid3680138 PROCNO:\tab \tab \tab 1}{\b\f3\fs28\insrsid13723735 {\field{\*\fldinst SYMBOL 191 \\f "Symbol" \\s 14}{\fldrslt\f3\fs28}}}{\b\insrsid3680138 \tab \tab \tab \tab }{\insrsid3680138 
(use the procno seen in the top part of the xwinnmr window).
\par }\pard \qj \li0\ri0\sl360\slmult0\widctlpar\aspalpha\aspnum\faauto\adjustright\rin0\lin0\itap0\pararsid480389 {\insrsid3680138 Enter target disk unit }{\b\insrsid3680138 DU}{\insrsid3680138 :\tab \tab \tab \tab \tab }{\insrsid1508427 \tab }{
\b\insrsid480389 D:}{\b\f3\fs28\insrsid480389 \'bf}{\insrsid480389  \tab \tab (if you want to, you can choose }{\b\insrsid480389\charrsid480389 M}{\insrsid480389 : and the dataset will go to your home directory)
\par }\pard \qj \li0\ri0\sl360\slmult0\widctlpar\aspalpha\aspnum\faauto\adjustright\rin0\lin0\itap0 {\insrsid3680138 
\par Enter target user name }{\b\insrsid3680138 USER}{\insrsid3680138 :\tab \tab \tab \tab }{\b\insrsid3680138 u}{\b\insrsid8984962 io}{\b\insrsid3680138  user name}{\b\f3\fs28\insrsid8984962 {\field{\*\fldinst SYMBOL 191 \\f "Symbol" \\s 14}{\fldrslt
\f3\fs28}}}{\b\insrsid3680138  \tab }{\insrsid3680138 (your own u}{\insrsid8984962 io}{\insrsid3680138  user name)
\par 
\par }\pard \qj \fi-284\li284\ri0\sl360\slmult0\widctlpar\aspalpha\aspnum\faauto\adjustright\rin0\lin284\itap0\pararsid15867848 {\insrsid3680138 3. \tab }{\insrsid15867848 If you copied a dataset from another user you must now u}{\insrsid3680138 se }{
\b\insrsid3680138 search}{\insrsid3680138  to find the }{\b\insrsid3680138 LINEARPRE }{\insrsid3680138 dataset which is now owned by you, then }{\b\insrsid3680138 append}{\insrsid3680138  and }{\b\insrsid3680138 apply}{\insrsid3680138 
 it to the xwinnmr window and }{\b\insrsid3680138 efp}{\insrsid3680138  to Fourie}{\insrsid15867848 r transform it.  You can not }{\insrsid3680138 work properly with a dataset not owned or not processed by yourself.   }{\fs18\insrsid3680138 I}{
\fs18\insrsid15867848 f the computer you are using }{\fs18\insrsid3680138 does have another plotter attached than the one used under acquisition use }{\b\fs18\insrsid3680138 edo}{\fs18\insrsid3680138  (edit output)}{\fs18\insrsid15867848 
 to select the new plotter.  }{\fs18\insrsid3680138 The data set does regretfully remember the plotter name connected to the computer used to acquire the spectrum.  }{\b\fs18\insrsid3680138 
\par }\pard \qj \li0\ri0\sl360\slmult0\widctlpar\aspalpha\aspnum\faauto\adjustright\rin0\lin0\itap0 {\insrsid3680138 
\par }\pard \qj \fi-284\li284\ri0\sl360\slmult0\widctlpar\aspalpha\aspnum\faauto\adjustright\rin0\lin284\itap0\pararsid15867848 {\insrsid3680138 4.}{\b\insrsid3680138 \tab apk}{\insrsid3680138  the spectrum.  Expand a sensible part of the spectrum o}{
\insrsid15867848 n the screen and look at the }{\insrsid3680138 form of the spectrum, especially at the baseline.
\par }\pard \qj \li0\ri0\sl360\slmult0\widctlpar\aspalpha\aspnum\faauto\adjustright\rin0\lin0\itap0 {\insrsid3680138 
\par }\pard \qj \fi-284\li284\ri0\sl360\slmult0\widctlpar\aspalpha\aspnum\faauto\adjustright\rin0\lin284\itap0\pararsid15867848 {\insrsid3680138 5.\tab Type }{\b\insrsid3680138 eda}{\insrsid3680138  to see acquisition parameters.  Look for the parameter }{
\b\insrsid3680138 TD}{\insrsid3680138 .  TD}{\insrsid15867848  is approximately 8k }{\insrsid3680138 eda parameters can only be changed before the experiments starts.  
\par }\pard \qj \li0\ri0\sl360\slmult0\widctlpar\aspalpha\aspnum\faauto\adjustright\rin0\lin0\itap0 {\insrsid3680138 
\par }\pard \qj \fi-284\li284\ri0\sl360\slmult0\widctlpar\aspalpha\aspnum\faauto\adjustright\rin0\lin284\itap0\pararsid15867848 {\insrsid3680138 6.\tab Type }{\b\insrsid3680138 edp}{\insrsid3680138  to see processing parameters.  Look for the parameter }{
\b\insrsid3680138 SI}{\insrsid15867848  (size). SI is 4k.  No zero }{\insrsid3680138 filling is performed or other tricks is performed on this dataset.(}{\insrsid15867848 When SI=TD/2 no zero filling }{\insrsid3680138 has taken place.)  If you want to 
simply zero fill use the manual for that purpose.   
\par }\pard \qj \li0\ri0\sl360\slmult0\widctlpar\aspalpha\aspnum\faauto\adjustright\rin0\lin0\itap0 {\insrsid3680138 
\par }\pard \qj \fi-284\li284\ri0\sl360\slmult0\widctlpar\aspalpha\aspnum\faauto\adjustright\rin0\lin284\itap0\pararsid15867848 {\insrsid3680138 7. \tab Use }{\b\insrsid3680138 edc}{\insrsid3680138  to increase the }{\b\insrsid3680138 procno}{\insrsid3680138 
 (processing numbers) to }{\b\insrsid3680138 2}{\insrsid3680138  for the following.  Change }{\b\insrsid3680138 SI}{\insrsid15867848 , }{\insrsid3680138 either by typing SI in the xwinnmr window or by changing SI in t}{\insrsid15867848 
he edp window.  Select SI to }{\insrsid3680138 32 k to make "space" for the rest of the missing FID.  An 8 fol}{\insrsid15867848 d "elongation" of the FID is }{\insrsid3680138 possible with increasing SI from 4k to 32k. 
\par }\pard \qj \li0\ri0\sl360\slmult0\widctlpar\aspalpha\aspnum\faauto\adjustright\rin0\lin0\itap0 {\insrsid3680138 
\par }\pard \qj \fi-284\li284\ri0\sl360\slmult0\widctlpar\aspalpha\aspnum\faauto\adjustright\rin0\lin284\itap0\pararsid15867848 {\insrsid3680138 8.\tab Click on}{\b\insrsid3680138  ME_mod}{\insrsid3680138  in the EDP window.  A list of options comes u}{
\insrsid15867848 p, LPfr (forward real), LPfc }{\insrsid3680138 (forward complex), LPbr (backwards real), LPbc (backwards co}{\insrsid15867848 mplex).  Since we are adding }{\insrsid3680138 the missing end of the FID LPfr and LPfc can be used.  Select }{
\b\insrsid3680138 LPfc}{\insrsid15867848  to use both the imaginary }{\insrsid3680138 (}{\b\insrsid3680138 Im}{\insrsid3680138 ) and real part (}{\b\insrsid3680138 Re}{\insrsid3680138 ) of the FID in the calculations. 
\par }\pard \qj \li0\ri0\sl360\slmult0\widctlpar\aspalpha\aspnum\faauto\adjustright\rin0\lin0\itap0 {\insrsid3680138 
\par }\pard \qj \fi-284\li284\ri0\sl360\slmult0\widctlpar\aspalpha\aspnum\faauto\adjustright\rin0\lin284\itap0\pararsid15867848 {\insrsid3680138 9.\tab Find }{\b\insrsid3680138 NCOEF}{\insrsid3680138  (number of coefficients) in the edp window. }{
\insrsid15867848  The number to be put in for }{\b\insrsid3680138 NCOEF}{\insrsid3680138  must be larger than the number of resonances in the spec}{\insrsid15867848 trum.  In 1D 1H spectra this }{\insrsid3680138 
is often a high number.  Select 256 for this experiment.  Th}{\insrsid15867848 en try with higher and lower }{\insrsid3680138 numbers to see the effects. 
\par }\pard \qj \li0\ri0\sl360\slmult0\widctlpar\aspalpha\aspnum\faauto\adjustright\rin0\lin0\itap0 {\insrsid3680138 
\par }\pard \qj \fi-284\li284\ri0\sl360\slmult0\widctlpar\aspalpha\aspnum\faauto\adjustright\rin0\lin284\itap0\pararsid15867848 {\insrsid15867848 10. }{\insrsid3680138 Do an }{\b\insrsid3680138 efp}{\insrsid3680138  for each individual }{\b\insrsid3680138 
NCOEF}{\insrsid3680138  and/or TD chang}{\insrsid15867848 e and watch the result on an }{\insrsid3680138 expanded part of the spectrum on the screen.   Plot if you like.  
\par }\pard \qj \li0\ri0\sl360\slmult0\widctlpar\aspalpha\aspnum\faauto\adjustright\rin0\lin0\itap0 {\insrsid3680138 
\par 11.\tab A }{\b\insrsid3680138 NCOEF}{\insrsid3680138  value of }{\b\insrsid3680138 512}{\insrsid3680138  and a }{\b\insrsid3680138 LB}{\insrsid3680138  (line broadening) of }{\b\insrsid3680138 0.3 Hz}{\insrsid3680138  with the }{\b\insrsid3680138 EM}{
\insrsid3680138  (exponential \line \tab \tab multiplication }{\b\insrsid3680138 WDW}{\insrsid3680138  (window function) gives a good result with }{\b\insrsid3680138 SI = 32k}{\insrsid3680138 .  
\par }}