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new support for individual peak chain ambiguity
  • conversion step:
New entry "peaks_ambiguity" in the "cross_peaks" section in conversion.xml
......    
<cross_peaks>
<input
filename="data/hcnoeH_600/hcnoeH_600_assi.xpk"
format="nmrview"
proton1="1"
hetero1="3"
proton2="2"
hetero2=""/>

<output
filename="xml/hcnoeH_600_assi.xml"/>

<assignments
filename=""/>

<peaks_ambiguity
filename="ambiguity.dat"/>

</cross_peaks>
....

Example of ambiguity.dat file ( ambiguity can be intra or inter,, peak number is from the input peak-list)

#peak_number #ambiguity
10 inter
23 inter
50 intra
....

This value overrides the spectrum ambiguity for the specified peaks.

  • XML spectrum file
Each cross-peak in the ARIA XML  peak-list has its own "ambiguity" flag. Can be modified manually after the conversion.
.....  
<peak number="10" reliable="no" ambiguity="inter">
....
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