Revision as of 18:07, 4 August 2017

Generalities

The attributes list the caracteristics of signals found in spectra. List of signal attributes (1D spectra)

Note that they should apear in this order!

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

Examples

Examples of a signals line in 1D ¹H spectra

4.1823, S=d, N=2, L=H-(C3) 

for : "4.182 (s, 2H, H-(C3))"

1.1533, S=t, J=7.5, N=3, L=H-(C2) 

for : "4.182 (s, 3H, H-(C2))"

Examples of a typical signals in 1D ¹³C spectra

14.1823 S=2, L=C(5) 

for : a CH₂,C(5)

Examples of a typical signals in DEPT ¹³C spectra

14.1823 S=2, L=C(5), I=-95.12 

a negative signal for CH₂,C(5)

Attributes

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

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.

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

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=1.12e-9