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[Display omitted] • REDEN is a novel integrated, cross-platform, open-source software designed to visually assist identification of NMR peaks by lineshape simulation. • REDEN provides a distinctive interactive workflow with iPick in the POKY suite. • The decomposition of peaks operates in a chosen region of an NMR spectrum by fitting multiple simulated peaks. • REDEN supports Gaussian, Lorentzian, a fast/optimized Lorentzian, and Pseudo-Voigt fitting options. 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. [ABSTRACT FROM AUTHOR]

[Display omitted] • A toolset for the solid-state NMR-based protein 3D structure determination. • We have developed multiple applications and plugins as part of this system. • Applications are easy-to-use and intuitive, yet comprehensive and extensive. • Free-to-use servers for the structure calculation are available. Proteins are the building blocks of life. The shape of the protein determines its functionality. This understanding of the 3D structure of proteins has applications in study of diseases, medicine, body functions, and other aspects of life. Nuclear magnetic resonance (NMR) has been a powerful tool for researchers to get insight into the metabolome of cells, tissues, biofluids, secretions, and overall etiology of the disease state. Solid-state NMR (ssNMR) spectroscopy is used for samples that have low solubility in common NMR solvents. The use of ssNMR for 3D structure determination of proteins has been on the rise in the recent years especially for such samples. Still, one of the challenges that researchers face in this area is a shortage of easy and user-friendly computational aids. To address this, we are introducing our comprehensive software solution by automating every step of the process and essentially transforming the task into a few clicks of the mouse. The workflow for 3D structure determination has been simplified down to only a few procedures. Starting with selection of an ssNMR spectrum, user can receive its 3D structure along with an abundance of statistical information and validation tools using our software. We have tested this toolset to test the usefulness and user-friendliness with different data sets available on biological magnetic resonance bank (BMRB). [ABSTRACT FROM AUTHOR]

[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]