i like this post (click again to cancel)
1
i dont like this post (click again to cancel) remove favorite mark from this question (click again to restore mark)

Hello. I was wondering if there are any software programs to extract RDC values, and their associated errors from processed spectra from a HSQC_IPAP experiment? Currently, I am using NMR draw peak lists and measuring the couplings from isotropic, and anisotropic conditions, and subtracting the values. However, this seems like it could be a bit inaccurate, and does not give associated errors in the RDC values.

asked Mar 04 '10 at 11:05

Elio%20Cino's gravatar image

Elio Cino
31

updated Mar 05 '10 at 11:22

Evgeny%20Fadeev's gravatar image

Evgeny Fadeev
5571

Elio, please forgive me that I've edited the title. Just wanted to make it more specific and sound like a question. This makes people more likely to respond, and helps others googling. - Evgeny Fadeev (Mar 05 '10 at 09:18)

No problem. Your title is better. - Elio Cino (Mar 05 '10 at 10:51)


2 Answers:
i like this answer (click again to cancel)
1
i dont like this answer (click again to cancel)

Try contacting Scott Showalter at Penn State University. He does a lot of this and may have written a program, or may know where one exists.

link

answered Mar 13 '10 at 10:30

bernie%20o%27hare's gravatar image

bernie o'hare
111

i like this answer (click again to cancel)
0
i dont like this answer (click again to cancel)

I don't know whether software packages actually handle this, but I'll mention the most evolved ones that were built to analyze Bio-NMR data: nmrView, Cara, CCPN Analysis, smart notebook. One or few of these may work for the purpose. I'm curious to know which one actually does.

However, you can still be very productive - possibly more productive than the GUI software user - with plain text peak lists if you master some scripting language. I recommend Python.

Also, just for the purpose of extracting splittings I've in the past created this sparky plugin that allows you to select two peaks and determine splitting in hertz. With this method you'll still have to go peak by peak but gives the splitting values directly.

link

answered Mar 05 '10 at 09:14

Evgeny%20Fadeev's gravatar image

Evgeny Fadeev
5571

updated Mar 05 '10 at 09:15

Thanks Evgeny. My work is mainly computational, and I am experienced with several scripting languages. I am a bit of an amateur when it comes to NMR. - Elio Cino (Mar 05 '10 at 10:48)

I often see rdc values reported with their associated errors. I was wondering how errors are obtained. Seems hard to find details on the net considering how popular rdcs are. Anyways, I was successful in extracting the rdcs manually from the nmrdraw peaklist. Ill try the programs you mentioned. - Elio Cino (Mar 05 '10 at 10:51)

that brings us to another question ;) I'll post it in a sec. - Evgeny Fadeev (Mar 05 '10 at 11:14)

Your answer
Please start posting your answer anonymously - your answer will be saved within the current session and published after you log in or create a new account. Please try to give a good answer, for discussions, please use comments and please do remember to vote (login to vote)
toggle preview

powered by CNPROG