NMR pipe
Version 1

Work-in-progress

CWL workflow for NMR spectra Peak Picking

The workflow takes as input a series of 2D 1H 15N HSQC NMR spectra and uses nmrpipe tools to convert the spectra in nmrpipe format and performs an automatic peak picking.

This test uses a protein MDM2 with different ligands and peptide and generates a peak list with 1H and 15N chemical shift values for each spectrum. The difference among these peak lists can be used to characterize the ligand binding site on the protein.

Inputs

ID Name Description Type
workdir_array n/a n/a Directory[]

Steps

ID Name Description
brucker_to_script
script_to_fid
fid_to_pipe
pipe_to_pick

Outputs

ID Name Description Type
final_result n/a n/a File[]
help Creators and Submitter
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Views: 415   Downloads: 25

Created: 22nd Jul 2020 at 11:49

Last used: 16th Apr 2021 at 13:21

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Version 1 Created 22nd Jul 2020 at 11:49 by Andrea Giachetti

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