IPick: Multiprocessing software for integrated NMR signal detection and validation.

ABSTRACT: 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.

SUBMITTER: Rahimi M 

PROVIDER: S-EPMC8767925 | biostudies-literature | 2021 Jul

REPOSITORIES: biostudies-literature