1. iPick: Multiprocessing software for integrated NMR signal detection and validation.
- Author
-
Rahimi, Mehdi, Lee, Yeongjoon, Markley, John L., and Lee, Woonghee
- Subjects
- *
INTEGRATED software , *SIGNAL detection , *NUCLEAR magnetic resonance spectroscopy , *COMPUTER programming , *GRAPHICAL user interfaces , *PARALLEL programming - Abstract
[Display omitted] • Peak picking is a critical step in biomolecular NMR spectroscopy. • Peak picking with multi-dimensional spectra can be difficult and time-consuming. • iPick detects peaks with the intuitive and the easy-to-use graphical user interface. • iPick supports the basic mode for non-specialists and the advanced mode for experts. • iPick provides the means of weeding out peaks that lack expected correspondences. Peak picking is a critical step in biomolecular NMR spectroscopy. The program, iPick , presented here provides a scripting tool and a graphical user interface (GUI), which allow the user to perform interactive and intuitive peak picking and validation. The click-and-run GUI requires no computer programming skills, while the scripting tool can be used by more advanced users to customize the application. If used with a multi-core CPU, the multiprocessing feature of iPick reduces the processing time significantly by invoking parallel computing. The GUI is a plugin, compatible with the popular NMRFAM-SPARKY software package and its newly released successor, the POKY software. Features implemented in iPick include automated noise level detection and threshold setting, cross-validation against multiple spectra, and a method for quantifying peak reliability. The iPick software is cross-platform, open-source, and freely available from https://github.com/pokynmr/ipick. [ABSTRACT FROM AUTHOR]
- Published
- 2021
- Full Text
- View/download PDF