Hi Celine,
Thank you for the feedback. I indeed did not know about that functionality in Dynamic Center and it is there, so I stand corrected.
I would like to amend that I’ll work that this functionality becomes easier and more intuitive to deal with using solid state NMR data.
Thank you for the input
Jochem
Jochem O Struppe, PhD
Product Manager BioSolids NMR
Bruker BioSpin Corp.
________________________________
Bruker BioSpin Corp.
15 Fortune Drive
Manning Park
Billerica, MA 01821
Phone: 978-667-9580
Ext. 5113
Fax: 978-901-7520
email: Jochem.Struppe_at_Bruker.com<mailto:Jochem.Struppe_at_Bruker.com>
www: http://www.bruker.com
________________________________
This message and any attachments may contain trade secrets or privileged, undisclosed or otherwise confidential information. If you have received this e-mail in error, you are hereby notified that any review, copying or distribution of it and its attachments is strictly prohibited. Please inform the sender immediately and delete/destroy the original message and any copies.
Thank you.
From: celine schneider [mailto:cmschnei_at_mun.ca]
Sent: Wednesday, November 12, 2014 9:24 AM
To: Struppe, Jochem
Subject: Re: AMMRL: Bruker Dynamics Center
Hi Jochem,
I have used T1T2 in the past successfully and other methods to fit my solid-state buildup curves. I was mostly testing the capabilities of Dynamic Center for fun, and since it has a Cross Polarization Method, I thought I'll check it. I was surprised it didn't work too well. The function is correct but there was no way to fix a T1rho. I made a copy of vplist named vdlist, and that worked well into cheating the software.
Thanks for your feed back!
Celine
Celine Schneider, PhD
Adjunct Professor in Chemistry
Research Laboratory Associate
NMR Facility / C-CART
CREAIT Network
Memorial University of Newfoundland
St. John's, Newfoundland, A1B 3X7
Tel: (709)-864-3134
email: cmschnei_at_mun.ca<mailto:cmschnei_at_mun.ca>
http://www.mun.ca/research/resources/creait/physical-sci/c-cart/
On Nov 11, 2014, at 1:45 PM, Struppe, Jochem <Jochem.Struppe_at_bruker.com<mailto:Jochem.Struppe_at_bruker.com>> wrote:
Dear Celine,
The dynamics center is indeed the wrong choice for what I assume you want to get accomplished, analyzing CP buildup data.
The equation used in the dynamic center is a simple exponential decay function, unless you have a python function that carries the correct buildup and decay function.
You are correct, the dynamics center request a variable delay list yet we in solid state NMR use a variable pulse list, certainly a conflict. It is just the way it needs to be coded in liquids compared to the simple approach in solid state NMR. I’ll check with our authorities if we can accommodate both approaches in the Dynamic Center.
I strongly recommend using the T1T2 analysis software in Topspin
<image003.jpg>
The only issue with these fitting routines is that you need to be mindful and experimental with the parameters:
<image004.png><image005.png>
I typicall do nto automatically fit all parameters but only the ones I feel I can trust.
So if you have T1rho, that value you can enter into the parameter selection and fix like I did in both cases
<image007.png>
As you see you can fit a lot and it is your responsibility to make sense of it. Unfortunately we do not yet offer a correlation coefficient that would give us infomration about how independent these parameters are from each other.
<image009.jpg>
As general advice, I would suggest to write vp (variable pulse) lists as well as vd (variable delay) lists identical, using m fro milli and u for micro
Then the list looks for both vd and vp lists:
<image012.jpg>
With such a list, no confusion is caused sicne it refers in that case to second as basic units, else a vp list unit is us and delay list units are seconds s
Cheers and good luck,
Jochem
Jochem O Struppe, PhD
Product Manager BioSolids NMR
Bruker BioSpin Corp.
________________________________
Bruker BioSpin Corp.
15 Fortune Drive
Manning Park
Billerica, MA 01821
Phone: 978-667-9580
Ext. 5113
Fax: 978-901-7520
email: Jochem.Struppe_at_Bruker.com<mailto:Jochem.Struppe_at_Bruker.com>
www: http://www.bruker.com<http://www.bruker.com/>
________________________________
This message and any attachments may contain trade secrets or privileged, undisclosed or otherwise confidential information. If you have received this e-mail in error, you are hereby notified that any review, copying or distribution of it and its attachments is strictly prohibited. Please inform the sender immediately and delete/destroy the original message and any copies.
Thank you.
-----Original Message-----
From: celine schneider [mailto:cmschnei_at_mun.ca]
Sent: Monday, November 10, 2014 3:01 PM
To: ammrl_at_ammrl.org<mailto:ammrl_at_ammrl.org>
Subject: AMMRL: Bruker Dynamics Center
Hi,
I'm trying to use with Bruker Dynamic Center to analyze my solid-state CP data and I wonder if anyone succeeded in fitting CP-curves. The data are good (well good enough for solid state) yet it won't fit at all. I measured T1rho separately but I could not find an option to manually input T1rho value, which will simplify the calculation process or at least giving it a start (this option was available in T1/T2 analysis). I'm also surprised it does not read the vplist units correctly. I had to manually rewrite the list in seconds, as it won't automatically recognize ms. Anybody find a way around that?
Thank you
Celine
Celine Schneider, PhD
Adjunct Professor in Chemistry
Research Laboratory Associate
NMR Facility / C-CART
CREAIT Network
Memorial University of Newfoundland
St. John's, Newfoundland, A1B 3X7
Tel: (709)-864-3134
email: cmschnei_at_mun.ca<mailto:cmschnei_at_mun.ca>
http://www.mun.ca/research/resources/creait/physical-sci/c-cart/
Received on Wed Nov 12 2014 - 04:37:49 MST