REDEN: Interactive multi-fitting decomposition-based NMR peak picking assistant

Mehdi Rahimi; Abigail Chiu; Andrea Estefania Lopez Giraldo; Je-Hyun Yoon; Woonghee Lee

doi:10.1016/j.jmr.2023.107600

REDEN: Interactive multi-fitting decomposition-based NMR peak picking assistant

J Magn Reson. 2024 Jan:358:107600. doi: 10.1016/j.jmr.2023.107600. Epub 2023 Nov 25.

Authors

Mehdi Rahimi¹, Abigail Chiu¹, Andrea Estefania Lopez Giraldo¹, Je-Hyun Yoon², Woonghee Lee³

Affiliations

¹ Department of Chemistry, University of Colorado Denver, Denver, CO 80204, USA.
² Department of Oncology Science, University of Oklahoma, Oklahoma City, OK 73104, USA.
³ Department of Chemistry, University of Colorado Denver, Denver, CO 80204, USA. Electronic address: woonghee.lee@ucdenver.edu.

PMID: 38039655
DOI: 10.1016/j.jmr.2023.107600

Abstract

We present a new program REDEN (Residual Decomposition of NMR peaks) designed to perform identification of peaks in NMR spectra. This integrated, cross-platform, open-source software visually assists with explicit peak picking through decomposition of NMR peaks on the frequency domain data. It provides a distinctive interactive workflow with iPick due to its integration with the POKY suite, providing users with a seamless and efficient experience. The decomposition of peaks operates in a chosen region of an NMR spectrum by multi-fitting simulated peaks with four lineshape fitting options as support, Gaussian, Lorentzian, a fast/optimized Lorentzian, and Pseudo-Voigt. Furthermore, REDEN provides a way to fine-tune for the users in two operating modes (Basic and Advanced). REDEN is pre-built in the POKY suite, which is available from https://poky.clas.ucdenver.edu.

Keywords: Graphical user interface; Multi-fitting; POKY; Peak decomposition; REDEN.