nmr

Table 429. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Partial implementation


Table attributesTable. Template attributes

AttributeValue
source Orca log
idnmr
nameNMR section
pattern\s*-{10,}$\s*CHEMICAL\sSHIFTS\s*$\s*-{10,}
endPattern\s*-{10,}$\s*[A-Z]{2,}.*
endPattern2\s*\*{10,}
endPattern3~
endOffset0
repeat*
xml:basenmr/nmr.xml


Input. 

---------------
CHEMICAL SHIFTS
---------------

 --------------
 Nucleus   0C :
 --------------
 Raw-matrix : 
         0.0001365   -0.0000000    0.0000000
        -0.0000000    0.0001365   -0.0000000
        -0.0000000   -0.0000000    0.0001365

 Diagonalized sT*s matrix:
 sDSO    0.0002562    0.0002562    0.0002562  iso=   0.0002562
 sPSO   -0.0001197   -0.0001197   -0.0001197  iso=  -0.0001197
        ---------------  ---------------  ---------------
 Total   0.0001365    0.0001365    0.0001365  iso=   0.0001365

 Orientation:
   X     0.0064703   -0.4858406    0.8740235
   Y     0.0108064   -0.8739568   -0.4858835
   Z     0.9999207    0.0125889   -0.0004046

 --------------
 Nucleus   1H :
 --------------
 Raw-matrix : 
         0.0000379    0.0000000    0.0000000
        -0.0000000    0.0000291   -0.0000000
        -0.0000000   -0.0000000    0.0000291

 Diagonalized sT*s matrix:
 sDSO    0.0000255    0.0000255    0.0000379  iso=   0.0000297
 sPSO    0.0000036    0.0000036   -0.0000000  iso=   0.0000024
        ---------------  ---------------  ---------------
 Total   0.0000291    0.0000291    0.0000379  iso=   0.0000320

 Orientation:
   X     0.0000004    0.0000065   -1.0000000
   Y     0.0036682   -0.9999933   -0.0000065
   Z     0.9999933    0.0036682    0.0000005

 --------------
 Nucleus   2H :
 --------------
 Raw-matrix : 
         0.0000301   -0.0000028    0.0000000
        -0.0000028    0.0000369    0.0000000
        -0.0000000   -0.0000000    0.0000291

 Diagonalized sT*s matrix:
 sDSO    0.0000255    0.0000255    0.0000379  iso=   0.0000297
 sPSO    0.0000036    0.0000036   -0.0000000  iso=   0.0000024
        ---------------  ---------------  ---------------
 Total   0.0000291    0.0000291    0.0000379  iso=   0.0000320

 Orientation:
   X    -0.9427514   -0.0102314    0.3333394
   Y    -0.3333198   -0.0036173   -0.9428069
   Z    -0.0108521    0.9999411    0.0000001

 --------------
 Nucleus   3H :
 --------------
 Raw-matrix : 
         0.0000301    0.0000014    0.0000024
         0.0000014    0.0000311    0.0000034
         0.0000024    0.0000034    0.0000350

 Diagonalized sT*s matrix:
 sDSO    0.0000255    0.0000255    0.0000379  iso=   0.0000297
 sPSO    0.0000036    0.0000036   -0.0000000  iso=   0.0000024
        ---------------  ---------------  ---------------
 Total   0.0000291    0.0000291    0.0000379  iso=   0.0000320

 Orientation:
   X     0.9244046   -0.1853986    0.3333218
   Y    -0.3337063   -0.8163411    0.4714099
   Z    -0.1847056    0.5470051    0.8164982

 --------------
 Nucleus   4H :
 --------------
 Raw-matrix : 
         0.0000301    0.0000014   -0.0000024
         0.0000014    0.0000311   -0.0000034
        -0.0000024   -0.0000034    0.0000350

 Diagonalized sT*s matrix:
 sDSO    0.0000255    0.0000255    0.0000379  iso=   0.0000297
 sPSO    0.0000036    0.0000036   -0.0000000  iso=   0.0000024
        ---------------  ---------------  ---------------
 Total   0.0000291    0.0000291    0.0000379  iso=   0.0000320

 Orientation:
   X     0.9266924   -0.1736030   -0.3333214
   Y    -0.3232756   -0.8205276   -0.4714099
   Z     0.1916612   -0.5446067    0.8164983


-----------------------------------------

Output text. 

<comment class="example.output" id="nmr">
	    <module cmlx:templateRef="nmr">
		 <array dataType="xsd:integer" dictRef="o:nucleus" size="5">0 1 2 3 4</array>
         <array dataType="xsd:string" dictRef="cc:elementType" size="5">C H H H H</array>
         <array dataType="xsd:double" dictRef="o:paramagneticShielding" size="5" units="nonsi2:ppm">256.2 29.7 29.7 29.7 29.7</array>
         <array dataType="xsd:double" dictRef="o:diamagneticShielding" size="5" units="nonsi2:ppm">-119.7 2.4 2.4 2.4 2.4</array>
         <array dataType="xsd:double" dictRef="o:total" size="5" units="nonsi2:ppm">136.5 32.0 32.0 32.0 32.0</array>
	    </module>
	</comment>