nucleus

Implementation level

Type	Status
CML extraction template
HTML5 representation

Template attributes

Attribute	Value
source	ADF log
id	nucleus
name	NMR nucleus
pattern	.*N\sU\sC\sL\sE\sU\sS\s:.*
endPattern	\s*#{50,}\s*
endPattern2	\s?\*{50,}\s*
endPattern3	~
endOffset	0
repeat	*
xml:base	nmr/nucleus.xml

Input

****  N U C L E U S : W(23)
... 
================================================================================
 
 
=== SCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm)
...
                        ***********************************
                        CARTESIAN AXIS REPRESENTATION
...
                        isotropic shielding =  -7015.324
 
================================================================================
 
 
=== SCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm)
...
                        ***********************************
                        CARTESIAN AXIS REPRESENTATION
...
                        isotropic shielding =   9657.458

================================================================================ 
 
=== SCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm)
...
                        ***********************************
                        CARTESIAN AXIS REPRESENTATION
...
                        isotropic shielding =   -162.648 
================================================================================
 
 
=== SCALED: TOTAL NMR SHIELDING TENSOR (ppm)
... 
                        ***********************************
                        CARTESIAN AXIS REPRESENTATION
...
                        isotropic shielding =   2479.486

################################################################################
********************************************************************************
****  N U C L E U S : W(22)
...
=== SCALED: PARAMAGNETIC NMR SHIELDING TENSORS (ppm)
...
                        ***********************************
                        CARTESIAN AXIS REPRESENTATION
...
                        isotropic shielding =  -7001.298
                        
================================================================================

=== SCALED: DIAMAGNETIC NMR SHIELDING TENSORS (ppm)
                         ***********************************
                        CARTESIAN AXIS REPRESENTATION
...
                        isotropic shielding =   9657.950

================================================================================ 
 
=== SCALED: SPIN-ORBIT NMR SHIELDING TENSORS (ppm)
...
                         ***********************************
                        CARTESIAN AXIS REPRESENTATION

                        isotropic shielding =   -167.181

================================================================================ 
 
=== SCALED: TOTAL NMR SHIELDING TENSOR (ppm)
 
                        ***********************************
                        CARTESIAN AXIS REPRESENTATION
...
                        isotropic shielding =   2489.471

################################################################################

Current template has input comments defined but it's output is missing, please notify software developers.

Template definition

<record id="nucleus">.*N\sU\sC\sL\sE\sU\sS\s:&#123;A,cc:elementType&#125;\(&#123;X,a:nucleus&#125;\)\s*</record>
<templateList>  <template id="paramagnetic" pattern="\s*===(\s(UN)?SCALED:)?\s*PARAMAGNETIC\sNMR\sSHIELDING\sTENSORS\s\(ppm\).*" endPattern="\s*=&#123;20,&#125;+\s*" endPattern2="\s*#&#123;20,&#125;+\s*" endPattern3="~">    <templateList>      <template pattern=".*total\sparamagnetic\stensor.*" endPattern="\s+\*&#123;20,&#125;+\s*">        <record repeat="6" />        <record id="paramagnetic">\s*isotropic(\sshielding)?\s*=&#123;F,a:shielding&#125;</record>
                </template>
            </templateList>   
        </template>  <template id="diamagnetic" pattern="\s*===(\s(UN)?SCALED:)?\s*DIAMAGNETIC\sNMR\sSHIELDING\sTENSORS\s\(ppm\).*" endPattern="\s*=&#123;20,&#125;+\s*" endPattern2="\s*#&#123;20,&#125;+\s*" endPattern3="~">    <templateList>      <template pattern=".*total\sdiamagnetic(\sNMR)?\stensor.*" endPattern="\s+\*&#123;20,&#125;+\s*">        <record repeat="6" />        <record id="diamagnetic">\s*isotropic(\sshielding)?\s*=&#123;F,a:shielding&#125;</record>
                </template>
            </templateList>   
        </template>  <template id="spinorbit" pattern="\s*===(\s(UN)?SCALED:)?\s*SPIN-ORBIT\sNMR\sSHIELDING\sTENSORS\s\(ppm\).*" endPattern="\s*=&#123;20,&#125;+\s*" endPattern2="\s*#&#123;20,&#125;+\s*" endPattern3="~">    <templateList>      <template pattern=".*total\sspin-orbit\stensor.*" endPattern="\s+\*&#123;20,&#125;+\s*">        <record repeat="6" />        <record id="shielding">\s*isotropic(\sshielding)?\s*=&#123;F,a:shielding&#125;</record>
                </template>
            </templateList>   
        </template>  <template id="total" pattern="\s*===(\s(UN)?SCALED:)?\s*TOTAL\sNMR\sSHIELDING\sTENSOR\s*\(ppm\).*" endPattern="\s*=&#123;20,&#125;+\s*" endPattern2="\s*#&#123;20,&#125;+\s*" endPattern3="~">    <templateList>      <template pattern="\s*isotropic(\sshielding)?.*" endPattern=".*">        <record id="shielding">\s*isotropic(\sshielding)?\s*=&#123;F,a:shielding&#125;</record>
                </template>
            </templateList>   
        </template>   
    </templateList>
<transform process="pullup" repeat="2" xpath=".//cml:scalar" />
<transform process="addUnits" xpath=".//cml:scalar[@dictRef='a:shielding']" value="nonsi2:ppm" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />