1D attributes

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.

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.

S= Multiplicity

Multiplicity

multiplicity

s	singlet
d	doublet
t	triplet
q	quartet
bs	broad singlet
m	multiplet

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

J= Scalar coupling (unassigned)

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.

J= Scalar coupling (assigned)

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