Revision as of 09:28, 2 August 2017

Possible structure of the object including NMReDATA reflecting the format of NMReDATA tags of SDF files

Chemical structure

For the structure part originating from the .mol part of the SDF file:

object.structure (from the .mol part of the file)

object.structure.atom[n] (for each atom n) 
object.structure.atom[n].N integer atomic mumber of atom N) 
object.structure.atom[n].X float x coordinate in A 
object.structure.atom[n].Y float y coordinate in A 
object.structure.atom[n].Z float z coordinate in A 

object.structure.bond[m] (for each bond m)
object.structure.bond[m].a1 int first atom
object.structure.bond[m].a2 int second atom
object.structure.bond[m].type int 1:for single bond, 2: for double bond, 3: for triple bond

NMR signals

For the <NMR_SIGNALS> of the SDF file: The signals of all isotopes are listed together, they compile the information from the tag describing the spectra (see below)

object.signal[n] (for each signal n)
object.signal[n].label string including the label give to the atom or set of atoms
object.signal[n].cs float chemical shift of
object.signal[n].atom[m] integer atom number(s) assigned to the signal (start numbering at 1)

J couplings

For the <NMR_J> of the SDF file: This includes all the coupling extracted from the spectra (see below)

object.J[n] (for each coupling n listed)
object.J[n].label1 string label of the first signal 
object.J[n].label2 string label of the second signal 
object.J[n].value float coupling constant between label1 and label2

sample data

Information about the sample

object.solvent...
... to be completed...

1D spectra

object.spectrum1d[n] (for each 1D spectrum n)
... to be completed...

2D spectra

object.spectrumdd[n] (for each 2D spectrum n)
...