Revision as of 17:47, 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

Scalar coupling

Ja= Active scalar coupling

Couplings in Hz with two digits after the period separated by the separator.

Ja=9.30, 4.80

following the couplings labels may be given in parenthesis to assign the coupling.

J1/J2= Scalar coupling (unassigned)

For a spin a:

J1=9.30(b)

means:J(a,b)=9.30 Hz

J1/J2= Scalar coupling (assigned)

J1=9.30

means: a is couple to a spin (not the active coupling) with J=9.3 Hz For a crosspeak between a and x:

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.

L= Label

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

E= Signal Volume

E Volume (in arbitrary unit).

I= Signal intensity

I intensity (in arbitrary unit).

T1/T2= Relaxation time

Results of relaxation measurements, T1, T2, etc. can be given in seconds as:

4.8, S=q, E=2, L=a, T1=0.7

Diff= Diffusion rate

Diffusion rates in m²/s^-1

4.8, S=q, E=2, L=a, Diff=1.12e-9