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deeppicker R Package

deeppicker provides an R interface to the DEEP Picker tools for automated peak picking in one- and two-dimensional NMR spectra. The package wraps the DEEP Picker engines, exposes file readers for supported spectrum formats, and returns picked peaks and confidence scores in R-friendly objects.

The underlying DEEP Picker code and algorithms were created by Da-Wei Li and Rafael Bruschweiler. The R package interface was created by Colin Smith.

Documentation

Package documentation is available at:

https://smith-group.github.io/deeppicker/

Upstream project

The original DEEP Picker source repository is:

https://github.com/lidawei1975/deep

Package scope

This package is focused on bringing DEEP Picker into R with:

  • wrappers for 1D and 2D peak picking
  • readers for supported spectrum formats
  • outputs designed for direct use in R workflows

Citation

If you use deeppicker, please cite the DEEP Picker publication:

Li, D.-W., Hansen, A. L., Yuan, C., Bruschweiler-Li, L., and Bruschweiler, R. (2021). DEEP Picker is a Deep Neural Network for Accurate Deconvolution of Complex Two-Dimensional NMR Spectra. Nature Communications, 12, 5229. https://doi.org/10.1038/s41467-021-25496-5