Ttyjfyk

How come people say “Would of”?

Could a US political party gain complete control over the government by removing checks & balances?

Dual Citizen. Exited the US on Italian passport recently

How to manage monthly salary

How was Skylab's orbit inclination chosen?

Is there a name of the flying bionic bird?

I looked up a future colleague on LinkedIn before I started a job. I told my colleague about it and he seemed surprised. Should I apologize?

Is an up-to-date browser secure on an out-of-date OS?

How is radar separation assured between primary and secondary targets?

Patience, young "Padovan"

Idiomatic way to prevent slicing?

When to use the root test. Is this not a good situation to use it?

Inflated grade on resume at previous job, might former employer tell new employer?

Why do I get badly formatted numerical results when I use StringForm?

aging parents with no investments

What does "sndry explns" mean in one of the Hitchhiker's guide books?

Why do some words that are not inflected have an umlaut?

A poker game description that does not feel gimmicky

How can I fix this gap between bookcases I made?

Which Sci-Fi work first showed weapon of galactic-scale mass destruction?

What do hard-Brexiteers want with respect to the Irish border?

How do you say "canon" as in "official for a story universe"?

What can other administrators access on my machine?

Can't find the latex code for the ⍎ (down tack jot) symbol

How to report a triplet of septets in NMR tabulation?

5

$begingroup$

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

share|improve this question

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 | 

5

$begingroup$

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

share|improve this question

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

share|improve this question

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.

$endgroup$

share|improve this question

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.

share|improve this question

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

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

1 Answer
1

active

oldest

votes

6

$begingroup$

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.

share|improve this answer

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

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.

draft saved

draft discarded

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

Name

Email

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

Name

Email

Required, but never shown

6

$begingroup$

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.

share|improve this answer

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

6

$begingroup$

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.

share|improve this answer

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.

share|improve this answer

answered 2 days ago

orthocresol♦orthocresol

40.1k7116247

$endgroup$

share|improve this answer

answered 2 days ago

orthocresol♦orthocresol

40.1k7116247

answered 2 days ago

orthocresol♦orthocresol

40.1k7116247

answered 2 days ago

orthocresol♦orthocresol

40.1k7116247