Rahimi Mehdi, Chiu Abigail, Estefania Lopez Giraldo Andrea, Yoon Je-Hyun, Lee Woonghee
Department of Chemistry, University of Colorado Denver, Denver, CO 80204, USA.
Department of Oncology Science, University of Oklahoma, Oklahoma City, OK 73104, USA.
J Magn Reson. 2024 Jan;358:107600. doi: 10.1016/j.jmr.2023.107600. Epub 2023 Nov 25.
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.
我们展示了一个新程序REDEN（核磁共振峰的残差分解），旨在对核磁共振谱中的峰进行识别。这个集成的、跨平台的开源软件通过对频域数据中的核磁共振峰进行分解，在视觉上辅助进行明确的峰挑选。由于它与POKY套件集成，它提供了一种与iPick不同的交互式工作流程，为用户提供无缝且高效的体验。峰的分解通过在核磁共振谱的选定区域进行操作，以四种线形拟合选项（高斯、洛伦兹、快速/优化洛伦兹和伪沃伊特）对模拟峰进行多重拟合作为支持。此外，REDEN在两种操作模式（基本模式和高级模式）下为用户提供了一种微调方式。REDEN预安装在POKY套件中，可从https://poky.clas.ucdenver.edu获取。
