Difference between revisions of "1D attributes"
| Line 1: | Line 1: | ||
= Generalities = | = Generalities = | ||
List of signal attributes for signals in 1D spectra: | 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) | N= number of nuclei (rounded number of proton) | ||
| Line 21: | Line 22: | ||
14.1823 S=... ''to be completed'' | 14.1823 S=... ''to be completed'' | ||
= Attributes = | = Attributes = | ||
| − | = N= number of nuclei = | + | == N= number of nuclei == |
Number of nuclei (1 for CH, 3 for CH3) | Number of nuclei (1 for CH, 3 for CH3) | ||
| − | = L= Label = | + | == L= Label == |
Lhe label (according to list in the <NMR_SIGNALS> tag. | Lhe label (according to list in the <NMR_SIGNALS> tag. | ||
| − | = S= Multiplicity = | + | == S= Multiplicity == |
Multiplicity | Multiplicity | ||
{| class="wikitable" | {| class="wikitable" | ||
| Line 52: | Line 53: | ||
For example a dd with similar coupling will look as a triplet, can be called "t". | For example a dd with similar coupling will look as a triplet, can be called "t". | ||
| − | = J= Scalar coupling = | + | == J= Scalar coupling == |
Couplings in Hz with one digit after the period separated by the [[separator]]. | Couplings in Hz with one digit after the period separated by the [[separator]]. | ||
J=9.3, 4.8 | J=9.3, 4.8 | ||
| Line 65: | Line 66: | ||
See also, <NMREDATA_J> tag where assigned coupling should be compiled. | See also, <NMREDATA_J> tag where assigned coupling should be compiled. | ||
| − | = I= Signal intensity = | + | == I= Signal intensity == |
I intensity (in arbitrary unit). | I intensity (in arbitrary unit). | ||
| − | = T1= Relaxation time = | + | == T1/T2= 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 | ||
| + | |||
| + | |||
| + | == Diff= Diffusion rate == | ||
| + | Diffusion rates in m<sup>2</sup>/s-1 | ||
| + | 4.8, S=q, E=2, L=a, Diff=1e-9 | ||
Revision as of 07:27, 28 July 2017
Contents
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) L= Label (of the signal) S= Multiplicity J= Coupling 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)
L= Label
Lhe label (according to list in the <NMR_SIGNALS> tag.
S= 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
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.
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
