Revision as of 07:30, 28 July 2017

Generalities

List of signal attributes for signals in 1D spectra:

Note that they should apear in this order!

N= number of nuclei (rounded number of proton)
S= Multiplicity
J= Coupling
L= Label (of the signal)
E= Integral (crude integrals)
I= Intensity
T1= T1 relaxation time in second
T2= T2 relaxation time in second
Diff= for diffusion rate in m2/s-1

Examples of a typical signals in 1D ¹H spectra

4.1823 S=... to be completed

Examples of a typical signals in 1D ¹³C spectra

14.1823 S=... to be completed

Attributes

N= number of nuclei

Number of nuclei (1 for CH, 3 for CH3)

S= Multiplicity

Multiplicity

In case of overlap, second-order effects, use "m". This is meant to be the apparent multiplicity. For example a dd with similar coupling will look as a triplet, can be called "t".

J= Scalar coupling

Couplings in Hz with one digit after the period separated by the separator.

J=9.3, 4.8

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

For a signal assigned to "a",

J=7.0(b) 

means:J(a,b)=9.3 Hz

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.

L= Label

Lhe label (according to list in the <NMR_SIGNALS> tag.

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=1e-9