Revision as of 08:01, 6 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)
I= Intensity (float)
E= Volume (crude integrals) (float)
Ja= Active scalar coupling (string)
J1= F1 passive coupling (string)
J2= F2 passive coupling (string)

Examples attributes of 2D signal

Examples of a correlation between spins a and b

1.5402/1.4423 L1=a, L2=b

1.5402/1.4423 L1=a, L2=b, I=133.6

If the signal is not assigned, the chemical shift replaces the labels

1.5402/1.4423 I=133.6

Attributes

L1/L2= Label

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

I= Signal intensity

This provides the signal intensity

E= Signal Volume

This provides the signal volume

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= Passive 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.