nmr-analysis
CommunityTurn raw NMR data into interpretable spectra.
Education & Research#spectroscopy#nmr#nmrglue#peak picking#chemical shift referencing#j-coupling#fid processing
Authorxjtulyc
Version1.0.0
Installs0
System Documentation
What problem does it solve?
It eliminates the manual, error-prone workflow of converting raw NMR FID data into properly processed spectra with correct chemical shifts and reliable peak and coupling information.
Core Features & Use Cases
- Deterministic NMR processing pipeline: Applies apodization, zero-filling, Fourier transform, phase correction, and ppm axis generation using nmrglue and scipy.
- Automated peak picking: Detects peaks and exports results to a structured pandas DataFrame for downstream analysis.
- Chemical shift referencing & J-coupling extraction: Performs ppm referencing and estimates J-coupling constants via line fitting (Lorentzian multiplet model).
- Use Case: You acquire a Bruker 1D 1H spectrum, need peak lists and referenced chemical shifts quickly, and want J-couplings from a specific multiplet region without manually tuning every step.
Quick Start
Process the Bruker experiment folder, pick peaks, reference them to TMS, and fit a selected multiplet region to extract J-couplings.
Dependency Matrix
Required Modules
None requiredComponents
Standard package💻 Claude Code Installation
Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.
Please help me install this Skill: Name: nmr-analysis Download link: https://github.com/xjtulyc/awesome-rosetta-skills/archive/main.zip#nmr-analysis Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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