Difference between revisions of "1D attributes"
| Line 1: | Line 1: | ||
= N= number of nuclei = | = N= number of nuclei = | ||
| − | + | Number of nuclei (1 for CH, 3 for CH3) | |
= L= Label = | = L= Label = | ||
| − | + | Lhe label (according to list in the <NMR_SIGNALS> tag. | |
= S= Multiplicity = | = S= Multiplicity = | ||
Integral (normalized or not – this may be crude experimental integral) | Integral (normalized or not – this may be crude experimental integral) | ||
Dtructure of the signal (multiplicity – ‘s’, ’d’, ’dd’, ’td’, etc. add ‘b’ for broad- e.g. : ‘bs’ or ‘sb’ means broad singlet, ‘m’ for multiplet) | Dtructure of the signal (multiplicity – ‘s’, ’d’, ’dd’, ’td’, etc. add ‘b’ for broad- e.g. : ‘bs’ or ‘sb’ means broad singlet, ‘m’ for multiplet) | ||
| − | + | = J= Scalar coupling = | |
Couplings in Hz with one digit after the period separated by the separator (", " or ","). | Couplings in Hz with one digit after the period separated by the separator (", " or ","). | ||
J=9.3, 4.8 | J=9.3, 4.8 | ||
| Line 17: | Line 17: | ||
means: J(a,b)=9.3 Hz J(a,c)=4.8 Hz | means: J(a,b)=9.3 Hz J(a,c)=4.8 Hz | ||
| − | + | = I= Signal intensity = | |
I intensity (in arbitrary unit). | I intensity (in arbitrary unit). | ||
See also, <NMREDATA_J> tag where assigned coupling should be compiled. | See also, <NMREDATA_J> tag where assigned coupling should be compiled. | ||
| − | + | = T1= Relaxation time = | |
Results of relaxation measurements, T1, T2, etc. can be given in seconds as: | Results of relaxation measurements, T1, T2, etc. can be given in seconds as: | ||
4.8, S=q, E=2, L=a, T1=0.7 | 4.8, S=q, E=2, L=a, T1=0.7 | ||
Revision as of 15:07, 13 July 2017
Contents
N= number of nuclei
Number of nuclei (1 for CH, 3 for CH3)
L= Label
Lhe label (according to list in the <NMR_SIGNALS> tag.
S= Multiplicity
Integral (normalized or not – this may be crude experimental integral) Dtructure of the signal (multiplicity – ‘s’, ’d’, ’dd’, ’td’, etc. add ‘b’ for broad- e.g. : ‘bs’ or ‘sb’ means broad singlet, ‘m’ for multiplet)
J= Scalar coupling
Couplings in Hz with one digit after the period separated by the separator (", " or ",").
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
I= Signal intensity
I intensity (in arbitrary unit).
See also, <NMREDATA_J> tag where assigned coupling should be compiled.
T1= 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
