NCACA and NCOCO peaks for submission

[Maia Sraga]

Hello!

The diagonal peaks in our NCACX (NCACA peaks) and in our NCOCX spectra (NCOCO peaks) strongly overlap and form fake peaks that are incorrectly picked. Would we be able to remove these peaks (NCACA and NCOCO) and still submit the peak lists to ssPINE?

We were just wondering because the sidechain peaks still have the CA shift from the NCACX spectrum. We wouldn't remove the NCACA peaks from glycine residues though since they don't have a sidechain that would give CA information.

Thank you very much,

Maia

[Lee, Woonghee]

Dear Maia,

 

It is always better to do your best to remove incorrectly placed peaks and add peaks that should be theoretically to improve ssPINE results. You can try REDEN “re” to decompose clusters.

 

Best,

 

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

1151 Arapahoe St. (Science Bldg.) Rm 4128A (office), Rm 4128 (dry lab), Rm 4133 (wet lab)

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

https://clas.ucdenver.edu/chemistry/data-science-and-chemistry-certificate

 

Shipping/Mailing Address:

Woonghee Lee

1201 5^th St. UCD CHEM-194

P.O. Box 173364 (USPS)

Denver, CO 80204, USA

 

 

From: pinenmr-u...@googlegroups.com <pinenmr-u...@googlegroups.com> on behalf of Maia Sraga <maia.cy...@gmail.com>
Date: Thursday, August 7, 2025 at 10:24 AM
To: I-PINE/PINE and ssPINE user group <pinenmr-u...@googlegroups.com>
Subject: NCACA and NCOCO peaks for submission

[External Email - Use Caution]

--
You received this message because you are subscribed to the Google Groups "I-PINE/PINE and ssPINE user group" group.
To unsubscribe from this group and stop receiving emails from it, send an email to pinenmr-user-gr...@googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/pinenmr-user-group/db2e1664-dba3-4422-a1d6-788e01fa7682n%40googlegroups.com.