How to report a triplet of septets in NMR tabulation?How 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?
How long does it take to type this?
Why don't electron-positron collisions release infinite energy?
Is there really no realistic way for a skeleton monster to move around without magic?
Symplectic equivalent of commuting matrices
Today is the Center
Do any Labour MPs support no-deal?
Motorized valve interfering with button?
"You are your self first supporter", a more proper way to say it
Prevent a directory in /tmp from being deleted
How is it possible for user to changed after storage was encrypted? (on OS X, Android)
Can an x86 CPU running in real mode be considered to be basically an 8086 CPU?
Japan - Plan around max visa duration
How to re-create Edward Weson's Pepper No. 30?
Accidentally leaked the solution to an assignment, what to do now? (I'm the prof)
A function which translates a sentence to title-case
N.B. ligature in Latex
What typically incentivizes a professor to change jobs to a lower ranking university?
Is the month field really deprecated?
Why has Russell's definition of numbers using equivalence classes been finally abandoned? ( If it has actually been abandoned).
How do I create uniquely male characters?
How can bays and straits be determined in a procedurally generated map?
How to report a triplet of septets in NMR tabulation?
How is it possible to have an ability score that is less than 3?
How is this relation reflexive?
How to report a triplet of septets in NMR tabulation?
How 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
New contributor
$endgroup$
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
New contributor
$endgroup$
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
New contributor
$endgroup$
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
New contributor
New contributor
edited 6 hours ago
orthocresol♦
40k7115246
40k7115246
New contributor
asked 6 hours ago
WahWah
283
283
New contributor
New contributor
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.
$endgroup$
$begingroup$
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
3 hours 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♦
3 hours 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♦
3 hours 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
3 hours 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♦
3 hours ago
|
show 1 more comment
Your Answer
StackExchange.ifUsing("editor", function ()
return StackExchange.using("mathjaxEditing", function ()
StackExchange.MarkdownEditor.creationCallbacks.add(function (editor, postfix)
StackExchange.mathjaxEditing.prepareWmdForMathJax(editor, postfix, [["$", "$"], ["\\(","\\)"]]);
);
);
, "mathjax-editing");
StackExchange.ready(function()
var channelOptions =
tags: "".split(" "),
id: "431"
;
initTagRenderer("".split(" "), "".split(" "), channelOptions);
StackExchange.using("externalEditor", function()
// Have to fire editor after snippets, if snippets enabled
if (StackExchange.settings.snippets.snippetsEnabled)
StackExchange.using("snippets", function()
createEditor();
);
else
createEditor();
);
function createEditor()
StackExchange.prepareEditor(
heartbeatType: 'answer',
autoActivateHeartbeat: false,
convertImagesToLinks: false,
noModals: true,
showLowRepImageUploadWarning: true,
reputationToPostImages: null,
bindNavPrevention: true,
postfix: "",
imageUploader:
brandingHtml: "Powered by u003ca class="icon-imgur-white" href="https://imgur.com/"u003eu003c/au003e",
contentPolicyHtml: "User contributions licensed under u003ca href="https://creativecommons.org/licenses/by-sa/3.0/"u003ecc by-sa 3.0 with attribution requiredu003c/au003e u003ca href="https://stackoverflow.com/legal/content-policy"u003e(content policy)u003c/au003e",
allowUrls: true
,
onDemand: true,
discardSelector: ".discard-answer"
,immediatelyShowMarkdownHelp:true
);
);
Wah is a new contributor. Be nice, and check out our Code of Conduct.
Sign up or log in
StackExchange.ready(function ()
StackExchange.helpers.onClickDraftSave('#login-link');
);
Sign up using Google
Sign up using Facebook
Sign up using Email and Password
Post as a guest
Required, but never shown
StackExchange.ready(
function ()
StackExchange.openid.initPostLogin('.new-post-login', 'https%3a%2f%2fchemistry.stackexchange.com%2fquestions%2f112314%2fhow-to-report-a-triplet-of-septets-in-nmr-tabulation%23new-answer', 'question_page');
);
Post as a guest
Required, but never shown
1 Answer
1
active
oldest
votes
1 Answer
1
active
oldest
votes
active
oldest
votes
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.
$endgroup$
$begingroup$
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
3 hours 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♦
3 hours 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♦
3 hours 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
3 hours 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♦
3 hours 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.
$endgroup$
$begingroup$
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
3 hours 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♦
3 hours 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♦
3 hours 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
3 hours 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♦
3 hours 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.
$endgroup$
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 6 hours ago
orthocresol♦orthocresol
40k7115246
40k7115246
$begingroup$
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
3 hours 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♦
3 hours 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♦
3 hours 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
3 hours 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♦
3 hours 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
3 hours 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♦
3 hours 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♦
3 hours 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
3 hours 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♦
3 hours 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
3 hours 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
3 hours 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♦
3 hours 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♦
3 hours 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♦
3 hours 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♦
3 hours 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
3 hours 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
3 hours 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♦
3 hours 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♦
3 hours 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.
Thanks for contributing an answer to Chemistry Stack Exchange!
- Please be sure to answer the question. Provide details and share your research!
But avoid …
- Asking for help, clarification, or responding to other answers.
- Making statements based on opinion; back them up with references or personal experience.
Use MathJax to format equations. MathJax reference.
To learn more, see our tips on writing great answers.
Sign up or log in
StackExchange.ready(function ()
StackExchange.helpers.onClickDraftSave('#login-link');
);
Sign up using Google
Sign up using Facebook
Sign up using Email and Password
Post as a guest
Required, but never shown
StackExchange.ready(
function ()
StackExchange.openid.initPostLogin('.new-post-login', 'https%3a%2f%2fchemistry.stackexchange.com%2fquestions%2f112314%2fhow-to-report-a-triplet-of-septets-in-nmr-tabulation%23new-answer', 'question_page');
);
Post as a guest
Required, but never shown
Sign up or log in
StackExchange.ready(function ()
StackExchange.helpers.onClickDraftSave('#login-link');
);
Sign up using Google
Sign up using Facebook
Sign up using Email and Password
Post as a guest
Required, but never shown
Sign up or log in
StackExchange.ready(function ()
StackExchange.helpers.onClickDraftSave('#login-link');
);
Sign up using Google
Sign up using Facebook
Sign up using Email and Password
Post as a guest
Required, but never shown
Sign up or log in
StackExchange.ready(function ()
StackExchange.helpers.onClickDraftSave('#login-link');
);
Sign up using Google
Sign up using Facebook
Sign up using Email and Password
Sign up using Google
Sign up using Facebook
Sign up using Email and Password
Post as a guest
Required, but never shown
Required, but never shown
Required, but never shown
Required, but never shown
Required, but never shown
Required, but never shown
Required, but never shown
Required, but never shown
Required, but never shown