I find that for fitting peaks such as a relaxation, HD exchange, or
intensity modulated series, nlinLS works wonderfully. However, if you're
trying to extract couplings from DQF-COSY type data using tools in the
NMRPipe suite, I think that ACME is the program you'd want to be using.
Andrew
On 10/29/09 12:31 PM, "Brian Smith" <[log in to unmask]> wrote:
> Fitting inside analysis would of course be wonderful, but as Rasmus says
> it's a bit of work. In principle Frank Delaglio's nlinls program can be
> used to do it. A start point would be:
>
> https://www.jiscmail.ac.uk/cgi-bin/webadmin?A2=CCPNMR;C4G9HQ;20080204102530%2B
> 0000
>
> but will need to be modified for J coupling fitting for sure.
>
> Brian
>
> On Thu, 29 Oct 2009, Rasmus Fogh wrote:
>
>> Dear Mateusz,
>>
>> As far as I know we are just putting in splitting measurements at this time.
>> Precise coupling constant mesurements require special techniques that correct
>> for partial cancellation of positive and negative peaks. There has been a few
>> in teh litterature, from memory. That would be a good thing to have, and we
>> may well add it some day, but we are not close to putting it in at the
>> moment.
>>
>> Yours,
>>
>> Rasmus
>>
>> ---------------------------------------------------------------------------
>> Dr. Rasmus H. Fogh Email: [log in to unmask]
>> Dept. of Biochemistry, University of Cambridge,
>> 80 Tennis Court Road, Cambridge CB2 1GA, UK. FAX (01223)766002
>>
>> On Thu, 29 Oct 2009, Wayne Boucher wrote:
>>
>>> The 3J HN-HA that is currently in Analysis is the intensity-based 3D
>>> measurement where you compare the HN-HA peak with HN-HN diagonal.
>>>
>>> The splitting functionality will be added in the next couple of months (at
>>> least that is the current plan). Now how clever any of this will be for
>>> overlapped peaks is a hard question.
>>>
>>> Note that in 2.1.1 Analysis there is an option of setting the x, y location
>>> to be displayed in Hz, and to measure the difference between two
>>> user-specified points on the screen. I imagine that would help you right
>>> now.
>>>
>>> Wayne
>>>
>>> On Thu, 29 Oct 2009, Mateusz Maciejewski wrote:
>>>
>>>> Hello,
>>>>
>>>> I am currently working on a structure of a peptide, and have only natural
>>>> abundance samples of it. The approach I assumed to measure the HN-HA 3J
>>>> couplings was from a DQF-COSY, however, I couldn't find a way in
>>>> analysis2.0
>>>> to make precise measurements that would account for partial overlap of
>>>> in-phase and anti-phase peaks. Is there any way to actually make such
>>>> measurements in analysis2.0?
>>>>
>>>> Regards,
>>>> Mateusz Maciejewski
>>>>
>>>
>>
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