hetnoe calculation in POKY

[Adedolapo Ojoawo]

Hi Woonghee,

I'm trying to use the POKY script to calculate hetNOE. I have 3 replicates for the saturated spectra and 3 replicates for the reference spectra. When I try selecting all 3 saturated or reference spectra at once (once prompted), I get an error. I thought doing this would be necessary to get errors on the hetNOE values. 

However, when I instead select one spectrum each for saturated and reference at a time, that works but I see that it provides error values for the hetnoe. How is it calculating the error on the hetnoe without using the replicate measurements?

Thanks

Adedolapo Ojoawo

[Lee, Woonghee]

Adedolapo,

 

Errors are calculated based on the method in this paper:

https://pubs.acs.org/doi/pdf/10.1021/bi00185a040

 

It’s been a while since I implemented, but it looks like the code is doing spectral noise sampling then calculating sum squared of noise/peak heights of ref and noe.

 

Best,

Woonghee Lee, I.E.I.P., M.S., Ph.D.

 

Assistant Professor

Department of Chemistry

University of Colorado Denver

1151 Arapahoe St. (Science Bldg.) Rm 4128A

Denver, CO 80217-3364, USA

Office: +1-303-315-7672

woongh...@ucdenver.edu

 

https://poky.clas.ucdenver.edu

https://poky.clas.ucdenver.edu/wlee-group

https://clas.ucdenver.edu/chemistry/woonghee-lee

 

Shipping/Mailing Address:

Woonghee Lee

1201 5^th St. UCD CHEM-194

P.O. Box 173364 (USPS)

Denver, CO 80204, USA

 

 

From: nmr-s...@googlegroups.com <nmr-s...@googlegroups.com> on behalf of Adedolapo Ojoawo <amoj...@gmail.com>
Date: Tuesday, August 6, 2024 at 11:08 AM
To: NMR POKY/SPARKY USER GROUP <nmr-s...@googlegroups.com>
Subject: [NMR POKY/SPARKY] hetnoe calculation in POKY

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[Adedolapo Ojoawo]

Ok. Thanks. I'll look into the paper.

Adedolapo