qq-hahnecho
Analysis of Conformational Exchange Processes using Methyl-TROSY-Based Hahn Echo Measurements of Quadruple-Quantum Relaxation
Science Score: 54.0%
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Repository
Analysis of Conformational Exchange Processes using Methyl-TROSY-Based Hahn Echo Measurements of Quadruple-Quantum Relaxation
Basic Info
- Host: GitHub
- Owner: chriswaudby
- License: mit
- Language: Julia
- Default Branch: main
- Size: 21.7 MB
Statistics
- Stars: 0
- Watchers: 1
- Forks: 0
- Open Issues: 0
- Releases: 2
Metadata Files
README.md
qq-hahnecho
This repository contains code for three analyses:
* hahnecho-analysis - analysis of field-dependent Hahn echo measurements for single residues (Fig. 5 in publication)
* hahnecho-cpmg-analysis - global fitting of Hahn echo and CPMG data (Fig. 6 in publication)
* pseudo3d-fitting - pseudo-3D lineshape fitting for determination of S2tc and 13C CSA (Fig. 3 in publication)
Pulse sequences and processing scripts are also provided in the pp directory.
Analysis scripts are written in Julia. Dependencies for both analyses are contained in the Project.toml file, and can be set up from the package manager by running ] instantiate in the top level directory. Individual analyses should then be run from within the appropriate directory.
Analysis of individual field-dependent Hahn echo measurements
- Directory:
hahnecho-analysis - Main file:
go.jl - All data are contained within
datasubdirectory.
Global Hahn echo and CPMG analysis
- Directory:
hahnecho-cpmg-analysis - Main file:
go.jl - All data are contained within
datasubdirectory. CPMG data are loaded from parsed ChemEx format.
Pseudo-3D lineshape fitting of 1H-coupled relaxation-weighted HSQC
- Directory:
pseudo3d-fitting - Main file:
go.jl - All data are contained within
datasubdirectory.
Citing
If you use this software, please cite it: see CITATION.cff for further information.
Owner
- Name: Chris Waudby
- Login: chriswaudby
- Kind: user
- Repositories: 2
- Profile: https://github.com/chriswaudby
Citation (CITATION.cff)
# YAML 1.2
---
authors:
-
family-names: Waudby
given-names: "Christopher Andrew"
orcid: "https://orcid.org/0000-0001-7810-3753"
- family-names: "Christodoulou"
given-names: "John"
orcid: "https://orcid.org/0000-0002-6710-3843"
cff-version: "1.1.0"
date-released: 2021-10-10
doi:
license: MIT
message: "If you use this software, please cite it using these metadata."
repository-code: "https://github.com/chriswaudby/qq-hahnecho"
title: "QQ Hahn Echo and CPMG analysis"
preferred-citation:
type: article
authors:
- family-names: "Waudby"
given-names: "Christopher Andrew"
orcid: "https://orcid.org/0000-0001-7810-3753"
- family-names: "Christodoulou"
given-names: "John"
orcid: "https://orcid.org/0000-0002-6710-3843"
doi: "10.5194/mr-2021-60"
url: "https://mr.copernicus.org/preprints/mr-2021-60/"
journal: "Magnetic Resonance Discussions"
month: 9
start: 1 # First page number
end: 23 # Last page number
title: "Analysis of Conformational Exchange Processes using Methyl-TROSY-Based Hahn Echo Measurements of Quadruple-Quantum Relaxation"
issue: 1
volume: 2021
year: 2021
...