CML Convention for NMRShiftDB

This document gives some guidelines for CML files produced by NMRShiftDB for downlaod

A CML file as produced by NMRShiftDB follows these rules:

• The root element is either cml containing a molecule and one or more spectrum elements or it is molecule or spectrum directly.
• All attribute namespaces refer to dictionaries in the dict10 module of the CML subversion repository on sf.net.
• The molecule has an atomArray and a bondArray.
• The ids of the atoms are a1,a2... The order is the same as in the pictures/applets shown on NMRShiftDB or in the other donwloads provided by NMRShiftDB.
• The spectrum has got a moleculeRef to the molecule in NMRShiftDB, even if downloaded separately.
• It has got a conditionList, which contains the field strength (id: cml:field) and the temperature (id:cml:temp).
• It has got a metadataList, containing the assignment method (id:nmr:assignmentMethod) and the nucleus measured (id: nmr:OBSERVENUCLEUS).
• It has got a substanceList, containing the solvent (id: subst:solvent).
• The spectrum has got a peakList as the only data element.
• The ppm value of the peak is always given via xValue, the intensity only if known via yValue.
• All peaks are assigned by atom ids.
• If a multiplicity is known, it is given via a peakMultiplicity attribute,
• If there are coupling constants, they are given via peakStructures.