This code was modified from the originally published centWave algorithm [1]. The code was originally distributed and obtained under the GPL2 license via the xcms software package [2]. The original algorithms depend on the wavelet analysis code included in the MassSpecWavelet package [3]. All code herein was obtained under the GPL2 license and remains under the GPL 3 license or greater.
#install.packages("devtools")
devtools::install_github("nathaniel-mahieu/centWaveP")
Several changes have been made and this repository should be considered experimental. Changes:
Peak detection in LC/MS data, particularly non-ideal data such as HILIC is far from a solved problem. The continued improvement of these algorithms is critical to the advance of the field. In addition to the improvements above, this implementation simplifies the usage of peak detection, allowing users to submit EICs rather than complex xcmsRaw objects and ROI lists to test peak detection.
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