Re: POKY perturbation analysis query

[Lee, Woonghee]

Hi,

 

If you want to use linewidths, you have to fit/integrate peaks (“pi”) first. FWHM won’t be available unless peak shape fitted. Fit height differs from data height for that reason. Spec 1 is the reference to calculate ratios and percentages.

 

 

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

 

Assistant Professor & Data Science and Chemistry Certificate Program Director

Department of Chemistry

University of Colorado Denver

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From: Surbhi Mundra <surbhim...@gmail.com>
Date: Monday, December 1, 2025 at 2:21 PM
To: Lee, Woonghee <WOONGH...@ucdenver.edu>
Subject: POKY perturbation analysis query

[External Email - Use Caution]

Hi Dr. Lee,

 

I was trying to map perturbations and broadening, to compare two HSQC spectra via POKY. CSP calculation and plotting was pretty straightforward but I am unable to clearly analyze the broadening. I have a couple of questions there:

1. What mathematical formula does the software use when I choose Line width as a parameter?

2. How is data height and fit height different?

3. Does the software choose spectrum 1 as a reference spectra when calculating ratios or percentages?

4. Also, when calculating ratios/percentages, how does the program choose what to normalize to?

 

Thank You! 

Best,

Surbhi