Difference between revisions of "V0.98"
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= Comments and changes to version 0.98 = | = Comments and changes to version 0.98 = | ||
== Renaming the SDF tag "NMREDATA_SIGNALS" into "NMREDATA_ASSIGNMENT" == | == Renaming the SDF tag "NMREDATA_SIGNALS" into "NMREDATA_ASSIGNMENT" == | ||
| − | In order to avoid confusiont between signal in 1D and 2D spectra with the individual resonance we called "ASSIGNMENT" the tag listing the correlations between the individual signals and the list of atoms. | + | In order to avoid confusiont between signal in 1D and 2D spectra with the individual resonance we called "ASSIGNMENT" the tag listing the correlations between the individual signals and the list of atoms. The tag including the assignment was renamed NMREDATA_ASSIGNMENT (early name : NMREDATA_SIGNALS) to avoid confusion with the signals in the spectra. |
== Intensity of signals in 2D spectra == | == Intensity of signals in 2D spectra == | ||
Concerning the intensity in 2D spectra, it was not a good idea to ask to strictly give the intensity at the coordinates of the peak. This may fall in the middle of a doublet (in a HSQC for example). So this was slightly rephrased in this version | Concerning the intensity in 2D spectra, it was not a good idea to ask to strictly give the intensity at the coordinates of the peak. This may fall in the middle of a doublet (in a HSQC for example). So this was slightly rephrased in this version | ||
| − | + | For all 2D spectra, the intensity of the spectrum at (or very close to) the coordinates of the correlated peaks should be given when the spectrum is available. If the signals has a shape such that the intensity is zero at that center (phase sensitive COSY, for in the middle of a well resolved doublet in HSQC, for example) the intensity can be measure at the maximum amplitude of the multiplet. This intensity is not pretending to be “quantitative”. Optional integration of the volume is possible using the "E=" attribute. | |
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Latest revision as of 08:22, 6 August 2017
Comments and changes to version 0.98
Renaming the SDF tag "NMREDATA_SIGNALS" into "NMREDATA_ASSIGNMENT"
In order to avoid confusiont between signal in 1D and 2D spectra with the individual resonance we called "ASSIGNMENT" the tag listing the correlations between the individual signals and the list of atoms. The tag including the assignment was renamed NMREDATA_ASSIGNMENT (early name : NMREDATA_SIGNALS) to avoid confusion with the signals in the spectra.
Intensity of signals in 2D spectra
Concerning the intensity in 2D spectra, it was not a good idea to ask to strictly give the intensity at the coordinates of the peak. This may fall in the middle of a doublet (in a HSQC for example). So this was slightly rephrased in this version
For all 2D spectra, the intensity of the spectrum at (or very close to) the coordinates of the correlated peaks should be given when the spectrum is available. If the signals has a shape such that the intensity is zero at that center (phase sensitive COSY, for in the middle of a well resolved doublet in HSQC, for example) the intensity can be measure at the maximum amplitude of the multiplet. This intensity is not pretending to be “quantitative”. Optional integration of the volume is possible using the "E=" attribute.
