Revision as of 18:53, 4 August 2017

Generalities

The attributes list the caracteristics of signals found in 2D spectra. List of signal attributes ("D spectra)

Note that they should apear in this order!

L1= Label of the signal in F1 (string)
L2= Label of the signal in F2 (string)
E= Volume (crude integrals) (float)
I= Intensity (float)
Ja= Active scalar coupling (string)
J1= F1 passive coupling (string)
J2= F2 passive coupling (string)

Examples

Examples of a correlation between spins a and b

a/b

Attributes

L= Label

The labels in F1 and F2 (according to list in the <NMR_SIGNALS> tag).

Scalar coupling

Ja= Active scalar coupling

Couplings in Hz with two digits after the period separated by the separator. For a correlation between i & j (F1 first):

Ja=9.30, 4.80

means the active coupling (between i & j) is 9.3 Hz

J1/J2= Scalar coupling

For a spin i:

J1=9.30

means: i is coupled to a spin (not the active coupling) with J=9.3 Hz

For a correlation between i & j:

J1=9.30(b)

means:J(i,b)=9.30 Hz in the F1 dimension.

For a crosspeak between i and j:

J=9.3(b), 4.8(c) 

means: J(a,b)=9.3 Hz J(a,c)=4.8 Hz

See also, <NMREDATA_J> tag where assigned coupling should be compiled.

N= number of nuclei

Number of nuclei.

For 1D ¹H, spectra, (1 for CH, 2 for CH₂, N for multiplet, where N is the number of proton in the range)

For 1D ¹³C, spectra, (0 for quaternary carbons, N for CH_N, where N is the number of proton bound to the carbon)

This reflects the value of the integrals, but it is not the value of the integral. The value of the integral can be specified using the "E=" attribute.