How to report a triplet of septets in NMR tabulation? The 2019 Stack Overflow Developer Survey Results Are InHow to construct NMR spectra from chemical shift tensors?1H NMR proton coupling1H NMR Broad peaks1H (proton) NMR spectra for alkanesIs there a consensus how to report coupling patterns greater than quartets?Interpretation of an H NMRUnusual triplet in 13C-NMRFind NMR equivalent atomsNMR Spectra OdditiesNMR spectrum of 3-hexylthiophene: why is the methyl group not a triplet?
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How to report a triplet of septets in NMR tabulation?
The 2019 Stack Overflow Developer Survey Results Are InHow to construct NMR spectra from chemical shift tensors?1H NMR proton coupling1H NMR Broad peaks1H (proton) NMR spectra for alkanesIs there a consensus how to report coupling patterns greater than quartets?Interpretation of an H NMRUnusual triplet in 13C-NMRFind NMR equivalent atomsNMR Spectra OdditiesNMR spectrum of 3-hexylthiophene: why is the methyl group not a triplet?
$begingroup$
Does anyone know the proper format to report an iso-butyl group, eg. $ceR-CH2-CcolorredH(CH3)2$, in $ce^1H$ NMR tabulation? The proton in red should be a triplet of septets, so I've written:
δ 2.72 (d, J = 5.5 Hz, 2H), 1.80 (tsep, J = 5.5, 5.3 Hz, 1H), 1.02 (d, J = 5.3 Hz, 6 H).
Is the use of "tsep" acceptable here?
organic-chemistry nmr-spectroscopy notation
edited 2 days ago
orthocresol♦
40.1k7116247
asked 2 days ago
WahWah
283
New contributor
Wah is a new contributor to this site. Take care in asking for clarification, commenting, and answering.
Check out our Code of Conduct.
$endgroup$
add a comment |
$begingroup$
Does anyone know the proper format to report an iso-butyl group, eg. $ceR-CH2-CcolorredH(CH3)2$, in $ce^1H$ NMR tabulation? The proton in red should be a triplet of septets, so I've written:
δ 2.72 (d, J = 5.5 Hz, 2H), 1.80 (tsep, J = 5.5, 5.3 Hz, 1H), 1.02 (d, J = 5.3 Hz, 6 H).
Is the use of "tsep" acceptable here?
organic-chemistry nmr-spectroscopy notation
edited 2 days ago
orthocresol♦
40.1k7116247
asked 2 days ago
WahWah
283
New contributor
Wah is a new contributor to this site. Take care in asking for clarification, commenting, and answering.
Check out our Code of Conduct.
$endgroup$
add a comment |
$begingroup$
Does anyone know the proper format to report an iso-butyl group, eg. $ceR-CH2-CcolorredH(CH3)2$, in $ce^1H$ NMR tabulation? The proton in red should be a triplet of septets, so I've written:
δ 2.72 (d, J = 5.5 Hz, 2H), 1.80 (tsep, J = 5.5, 5.3 Hz, 1H), 1.02 (d, J = 5.3 Hz, 6 H).
Is the use of "tsep" acceptable here?
organic-chemistry nmr-spectroscopy notation
edited 2 days ago
orthocresol♦
40.1k7116247
asked 2 days ago
WahWah
283
New contributor
Wah is a new contributor to this site. Take care in asking for clarification, commenting, and answering.
Check out our Code of Conduct.
$endgroup$
Does anyone know the proper format to report an iso-butyl group, eg. $ceR-CH2-CcolorredH(CH3)2$, in $ce^1H$ NMR tabulation? The proton in red should be a triplet of septets, so I've written:
δ 2.72 (d, J = 5.5 Hz, 2H), 1.80 (tsep, J = 5.5, 5.3 Hz, 1H), 1.02 (d, J = 5.3 Hz, 6 H).
Is the use of "tsep" acceptable here?
organic-chemistry nmr-spectroscopy notation
organic-chemistry nmr-spectroscopy notation
edited 2 days ago
orthocresol♦
40.1k7116247
asked 2 days ago
WahWah
283
New contributor
Wah is a new contributor to this site. Take care in asking for clarification, commenting, and answering.
Check out our Code of Conduct.
edited 2 days ago
orthocresol♦
40.1k7116247
asked 2 days ago
WahWah
283
New contributor
Wah is a new contributor to this site. Take care in asking for clarification, commenting, and answering.
Check out our Code of Conduct.
edited 2 days ago
orthocresol♦
40.1k7116247
edited 2 days ago
orthocresol♦
40.1k7116247
edited 2 days ago
orthocresol♦
40.1k7116247
40.1k7116247
asked 2 days ago
WahWah
283
New contributor
Wah is a new contributor to this site. Take care in asking for clarification, commenting, and answering.
Check out our Code of Conduct.
asked 2 days ago
WahWah
283
asked 2 days ago
WahWah
283
283
New contributor
Wah is a new contributor to this site. Take care in asking for clarification, commenting, and answering.
Check out our Code of Conduct.
New contributor
Wah is a new contributor to this site. Take care in asking for clarification, commenting, and answering.
Check out our Code of Conduct.
Wah is a new contributor to this site. Take care in asking for clarification, commenting, and answering.
Check out our Code of Conduct.
add a comment |
add a comment |
1 Answer
1
active
oldest
votes
$begingroup$
I personally use a space, so "t sep" as long as both "t" and "sep" are defined. I think it's slightly clearer than "tsep", but I don't think there's any official adjudication on what's a good or bad acronym.
Also, of some interest to me is how you manage to distinguish 5.5 and 5.3 Hz. If it looks quite like an nonet, I would probably prefer reporting it as an apparent nonet, although different people may have different opinions... I know some groups will have "in-house" rules / guidelines for reporting NMR spectra, so it might be a good idea to check with your supervisor on this front.
answered 2 days ago
orthocresol♦orthocresol
40.1k7116247
$endgroup$
$begingroup$
I used to call it heptet, but nowadays, those have changed. For example, now they call all pentets as quintets. :-) About 5.5 vs 5.3, I think OP has been using $pu400 MHz$ or bigger machine so they can measure up to $pu0.01 Hz$.
$endgroup$
– Mathew Mahindaratne
2 days ago
$begingroup$
@MathewMahindaratne, it's not realistically possible to measure couplings to an accuracy of 0.01 Hz. If you take a 400 MHz machine, a spectral width of 20 ppm (= 8000 Hz), and 64k data points during acquisition (32k real + 32k complex), then the resolution is ~0.25 Hz. Even this is not enough to accurately distinguish a coupling of 5.5 and 5.3 Hz, you can see this for yourself at this website, or using e.g. MestReNova - it is indistinguishable from a perfect nonet.
$endgroup$
– orthocresol♦
2 days ago
$begingroup$
You would also need to take into consideration linewidth contributions from e.g. field inhomogeneity and relaxation. It's very, very difficult to distinguish two couplings differing by 0.2 Hz.
$endgroup$
– orthocresol♦
2 days ago
$begingroup$
Sure, but computer gives your peak picking to 4 decimal places, so I think OP might think it's okay to report that way without concerning the uncertainty. Nonetheless, I wouldn't report that way in a journal article.
$endgroup$
– Mathew Mahindaratne
2 days ago
$begingroup$
@MathewMahindaratne, sorry, I think I might have misunderstood you, actually; I think it's fair to say that you can measure 5.5 and 5.3 for two different multiplets, i.e. the CH2 and the (CH3)2 signals, although the uncertainty is definitely still there. I was more concerned about the CH peak, where the shape of that multiplet (on its own) won't allow you to extract two different couplings of 0.2 Hz difference from that one multiplet.
$endgroup$
– orthocresol♦
2 days ago
|
show 1 more comment
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1 Answer
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1 Answer
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$begingroup$
I personally use a space, so "t sep" as long as both "t" and "sep" are defined. I think it's slightly clearer than "tsep", but I don't think there's any official adjudication on what's a good or bad acronym.
Also, of some interest to me is how you manage to distinguish 5.5 and 5.3 Hz. If it looks quite like an nonet, I would probably prefer reporting it as an apparent nonet, although different people may have different opinions... I know some groups will have "in-house" rules / guidelines for reporting NMR spectra, so it might be a good idea to check with your supervisor on this front.
answered 2 days ago
orthocresol♦orthocresol
40.1k7116247
$endgroup$
$begingroup$
I used to call it heptet, but nowadays, those have changed. For example, now they call all pentets as quintets. :-) About 5.5 vs 5.3, I think OP has been using $pu400 MHz$ or bigger machine so they can measure up to $pu0.01 Hz$.
$endgroup$
– Mathew Mahindaratne
2 days ago
$begingroup$
@MathewMahindaratne, it's not realistically possible to measure couplings to an accuracy of 0.01 Hz. If you take a 400 MHz machine, a spectral width of 20 ppm (= 8000 Hz), and 64k data points during acquisition (32k real + 32k complex), then the resolution is ~0.25 Hz. Even this is not enough to accurately distinguish a coupling of 5.5 and 5.3 Hz, you can see this for yourself at this website, or using e.g. MestReNova - it is indistinguishable from a perfect nonet.
$endgroup$
– orthocresol♦
2 days ago
$begingroup$
You would also need to take into consideration linewidth contributions from e.g. field inhomogeneity and relaxation. It's very, very difficult to distinguish two couplings differing by 0.2 Hz.
$endgroup$
– orthocresol♦
2 days ago
$begingroup$
Sure, but computer gives your peak picking to 4 decimal places, so I think OP might think it's okay to report that way without concerning the uncertainty. Nonetheless, I wouldn't report that way in a journal article.
$endgroup$
– Mathew Mahindaratne
2 days ago
$begingroup$
@MathewMahindaratne, sorry, I think I might have misunderstood you, actually; I think it's fair to say that you can measure 5.5 and 5.3 for two different multiplets, i.e. the CH2 and the (CH3)2 signals, although the uncertainty is definitely still there. I was more concerned about the CH peak, where the shape of that multiplet (on its own) won't allow you to extract two different couplings of 0.2 Hz difference from that one multiplet.
$endgroup$
– orthocresol♦
2 days ago
|
show 1 more comment
$begingroup$
I personally use a space, so "t sep" as long as both "t" and "sep" are defined. I think it's slightly clearer than "tsep", but I don't think there's any official adjudication on what's a good or bad acronym.
Also, of some interest to me is how you manage to distinguish 5.5 and 5.3 Hz. If it looks quite like an nonet, I would probably prefer reporting it as an apparent nonet, although different people may have different opinions... I know some groups will have "in-house" rules / guidelines for reporting NMR spectra, so it might be a good idea to check with your supervisor on this front.
answered 2 days ago
orthocresol♦orthocresol
40.1k7116247
$endgroup$
$begingroup$
I used to call it heptet, but nowadays, those have changed. For example, now they call all pentets as quintets. :-) About 5.5 vs 5.3, I think OP has been using $pu400 MHz$ or bigger machine so they can measure up to $pu0.01 Hz$.
$endgroup$
– Mathew Mahindaratne
2 days ago
$begingroup$
@MathewMahindaratne, it's not realistically possible to measure couplings to an accuracy of 0.01 Hz. If you take a 400 MHz machine, a spectral width of 20 ppm (= 8000 Hz), and 64k data points during acquisition (32k real + 32k complex), then the resolution is ~0.25 Hz. Even this is not enough to accurately distinguish a coupling of 5.5 and 5.3 Hz, you can see this for yourself at this website, or using e.g. MestReNova - it is indistinguishable from a perfect nonet.
$endgroup$
– orthocresol♦
2 days ago
$begingroup$
You would also need to take into consideration linewidth contributions from e.g. field inhomogeneity and relaxation. It's very, very difficult to distinguish two couplings differing by 0.2 Hz.
$endgroup$
– orthocresol♦
2 days ago
$begingroup$
Sure, but computer gives your peak picking to 4 decimal places, so I think OP might think it's okay to report that way without concerning the uncertainty. Nonetheless, I wouldn't report that way in a journal article.
$endgroup$
– Mathew Mahindaratne
2 days ago
$begingroup$
@MathewMahindaratne, sorry, I think I might have misunderstood you, actually; I think it's fair to say that you can measure 5.5 and 5.3 for two different multiplets, i.e. the CH2 and the (CH3)2 signals, although the uncertainty is definitely still there. I was more concerned about the CH peak, where the shape of that multiplet (on its own) won't allow you to extract two different couplings of 0.2 Hz difference from that one multiplet.
$endgroup$
– orthocresol♦
2 days ago
|
show 1 more comment
$begingroup$
I personally use a space, so "t sep" as long as both "t" and "sep" are defined. I think it's slightly clearer than "tsep", but I don't think there's any official adjudication on what's a good or bad acronym.
Also, of some interest to me is how you manage to distinguish 5.5 and 5.3 Hz. If it looks quite like an nonet, I would probably prefer reporting it as an apparent nonet, although different people may have different opinions... I know some groups will have "in-house" rules / guidelines for reporting NMR spectra, so it might be a good idea to check with your supervisor on this front.
answered 2 days ago
orthocresol♦orthocresol
40.1k7116247
$endgroup$
I personally use a space, so "t sep" as long as both "t" and "sep" are defined. I think it's slightly clearer than "tsep", but I don't think there's any official adjudication on what's a good or bad acronym.
Also, of some interest to me is how you manage to distinguish 5.5 and 5.3 Hz. If it looks quite like an nonet, I would probably prefer reporting it as an apparent nonet, although different people may have different opinions... I know some groups will have "in-house" rules / guidelines for reporting NMR spectra, so it might be a good idea to check with your supervisor on this front.
answered 2 days ago
orthocresol♦orthocresol
40.1k7116247
answered 2 days ago
orthocresol♦orthocresol
40.1k7116247
answered 2 days ago
orthocresol♦orthocresol
40.1k7116247
answered 2 days ago
orthocresol♦orthocresol
40.1k7116247
40.1k7116247
$begingroup$
I used to call it heptet, but nowadays, those have changed. For example, now they call all pentets as quintets. :-) About 5.5 vs 5.3, I think OP has been using $pu400 MHz$ or bigger machine so they can measure up to $pu0.01 Hz$.
$endgroup$
– Mathew Mahindaratne
2 days ago
$begingroup$
@MathewMahindaratne, it's not realistically possible to measure couplings to an accuracy of 0.01 Hz. If you take a 400 MHz machine, a spectral width of 20 ppm (= 8000 Hz), and 64k data points during acquisition (32k real + 32k complex), then the resolution is ~0.25 Hz. Even this is not enough to accurately distinguish a coupling of 5.5 and 5.3 Hz, you can see this for yourself at this website, or using e.g. MestReNova - it is indistinguishable from a perfect nonet.
$endgroup$
– orthocresol♦
2 days ago
$begingroup$
You would also need to take into consideration linewidth contributions from e.g. field inhomogeneity and relaxation. It's very, very difficult to distinguish two couplings differing by 0.2 Hz.
$endgroup$
– orthocresol♦
2 days ago
$begingroup$
Sure, but computer gives your peak picking to 4 decimal places, so I think OP might think it's okay to report that way without concerning the uncertainty. Nonetheless, I wouldn't report that way in a journal article.
$endgroup$
– Mathew Mahindaratne
2 days ago
$begingroup$
@MathewMahindaratne, sorry, I think I might have misunderstood you, actually; I think it's fair to say that you can measure 5.5 and 5.3 for two different multiplets, i.e. the CH2 and the (CH3)2 signals, although the uncertainty is definitely still there. I was more concerned about the CH peak, where the shape of that multiplet (on its own) won't allow you to extract two different couplings of 0.2 Hz difference from that one multiplet.
$endgroup$
– orthocresol♦
2 days ago
|
show 1 more comment
$begingroup$
I used to call it heptet, but nowadays, those have changed. For example, now they call all pentets as quintets. :-) About 5.5 vs 5.3, I think OP has been using $pu400 MHz$ or bigger machine so they can measure up to $pu0.01 Hz$.
$endgroup$
– Mathew Mahindaratne
2 days ago
$begingroup$
@MathewMahindaratne, it's not realistically possible to measure couplings to an accuracy of 0.01 Hz. If you take a 400 MHz machine, a spectral width of 20 ppm (= 8000 Hz), and 64k data points during acquisition (32k real + 32k complex), then the resolution is ~0.25 Hz. Even this is not enough to accurately distinguish a coupling of 5.5 and 5.3 Hz, you can see this for yourself at this website, or using e.g. MestReNova - it is indistinguishable from a perfect nonet.
$endgroup$
– orthocresol♦
2 days ago
$begingroup$
You would also need to take into consideration linewidth contributions from e.g. field inhomogeneity and relaxation. It's very, very difficult to distinguish two couplings differing by 0.2 Hz.
$endgroup$
– orthocresol♦
2 days ago
$begingroup$
Sure, but computer gives your peak picking to 4 decimal places, so I think OP might think it's okay to report that way without concerning the uncertainty. Nonetheless, I wouldn't report that way in a journal article.
$endgroup$
– Mathew Mahindaratne
2 days ago
$begingroup$
@MathewMahindaratne, sorry, I think I might have misunderstood you, actually; I think it's fair to say that you can measure 5.5 and 5.3 for two different multiplets, i.e. the CH2 and the (CH3)2 signals, although the uncertainty is definitely still there. I was more concerned about the CH peak, where the shape of that multiplet (on its own) won't allow you to extract two different couplings of 0.2 Hz difference from that one multiplet.
$endgroup$
– orthocresol♦
2 days ago
$begingroup$
I used to call it heptet, but nowadays, those have changed. For example, now they call all pentets as quintets. :-) About 5.5 vs 5.3, I think OP has been using $pu400 MHz$ or bigger machine so they can measure up to $pu0.01 Hz$.
$endgroup$
– Mathew Mahindaratne
2 days ago
$begingroup$
I used to call it heptet, but nowadays, those have changed. For example, now they call all pentets as quintets. :-) About 5.5 vs 5.3, I think OP has been using $pu400 MHz$ or bigger machine so they can measure up to $pu0.01 Hz$.
$endgroup$
– Mathew Mahindaratne
2 days ago
$begingroup$
@MathewMahindaratne, it's not realistically possible to measure couplings to an accuracy of 0.01 Hz. If you take a 400 MHz machine, a spectral width of 20 ppm (= 8000 Hz), and 64k data points during acquisition (32k real + 32k complex), then the resolution is ~0.25 Hz. Even this is not enough to accurately distinguish a coupling of 5.5 and 5.3 Hz, you can see this for yourself at this website, or using e.g. MestReNova - it is indistinguishable from a perfect nonet.
$endgroup$
– orthocresol♦
2 days ago
$begingroup$
@MathewMahindaratne, it's not realistically possible to measure couplings to an accuracy of 0.01 Hz. If you take a 400 MHz machine, a spectral width of 20 ppm (= 8000 Hz), and 64k data points during acquisition (32k real + 32k complex), then the resolution is ~0.25 Hz. Even this is not enough to accurately distinguish a coupling of 5.5 and 5.3 Hz, you can see this for yourself at this website, or using e.g. MestReNova - it is indistinguishable from a perfect nonet.
$endgroup$
– orthocresol♦
2 days ago
$begingroup$
You would also need to take into consideration linewidth contributions from e.g. field inhomogeneity and relaxation. It's very, very difficult to distinguish two couplings differing by 0.2 Hz.
$endgroup$
– orthocresol♦
2 days ago
$begingroup$
You would also need to take into consideration linewidth contributions from e.g. field inhomogeneity and relaxation. It's very, very difficult to distinguish two couplings differing by 0.2 Hz.
$endgroup$
– orthocresol♦
2 days ago
$begingroup$
Sure, but computer gives your peak picking to 4 decimal places, so I think OP might think it's okay to report that way without concerning the uncertainty. Nonetheless, I wouldn't report that way in a journal article.
$endgroup$
– Mathew Mahindaratne
2 days ago
$begingroup$
Sure, but computer gives your peak picking to 4 decimal places, so I think OP might think it's okay to report that way without concerning the uncertainty. Nonetheless, I wouldn't report that way in a journal article.
$endgroup$
– Mathew Mahindaratne
2 days ago
$begingroup$
@MathewMahindaratne, sorry, I think I might have misunderstood you, actually; I think it's fair to say that you can measure 5.5 and 5.3 for two different multiplets, i.e. the CH2 and the (CH3)2 signals, although the uncertainty is definitely still there. I was more concerned about the CH peak, where the shape of that multiplet (on its own) won't allow you to extract two different couplings of 0.2 Hz difference from that one multiplet.
$endgroup$
– orthocresol♦
2 days ago
$begingroup$
@MathewMahindaratne, sorry, I think I might have misunderstood you, actually; I think it's fair to say that you can measure 5.5 and 5.3 for two different multiplets, i.e. the CH2 and the (CH3)2 signals, although the uncertainty is definitely still there. I was more concerned about the CH peak, where the shape of that multiplet (on its own) won't allow you to extract two different couplings of 0.2 Hz difference from that one multiplet.
$endgroup$
– orthocresol♦
2 days ago
|
show 1 more comment
Wah is a new contributor. Be nice, and check out our Code of Conduct.
Wah is a new contributor. Be nice, and check out our Code of Conduct.
Wah is a new contributor. Be nice, and check out our Code of Conduct.
Wah is a new contributor. Be nice, and check out our Code of Conduct.
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-nmr-spectroscopy, notation, organic-chemistry
