AI导哈

X射线光谱分析MCP服务器

这是一个用于X射线吸收光谱(XAS/XAFS)数据分析的MCP服务器，支持通过Claude Desktop或Claude Code以自然语言加载、处理、分析和绘制光谱，适用于XANES归一化、EXAFS提取、傅里叶变换、线性组合拟合、PCA及FEFFIT壳层拟合等科研场景。

  • by Joint-Photon-Sciences-Institute
  • Python
  • 本地部署
  • 3 星标
  • 更新于
在 GitHub 查看 Joint-Photon-Sciences-Institute/xraylarch-mcp

使用说明

xraylarch-mcp

MCP (Model Context Protocol) server that wraps xraylarch for X-ray spectroscopy analysis. Load, process, analyze, and plot XAS/XAFS spectra through Claude Desktop or Claude Code with natural language tool calls. Supports XANES normalization, EXAFS extraction, Fourier transforms, linear combination fitting, PCA, FEFFIT shell fitting, and publication-quality plotting.

Installation

pip install xraylarch-mcp

Requires Python 3.11 or newer. The server is built on version 2 of the MCP Python SDK (mcp>=2).

Configuration

Claude Desktop

Add to your Claude Desktop configuration (claude_desktop_config.json):

{
  "mcpServers": {
    "xraylarch": {
      "command": "python",
      "args": ["-m", "xraylarch_mcp"]
    }
  }
}

Claude Code

claude mcp add xraylarch -- python -m xraylarch_mcp

Quick Start

Ask Claude:

"Load the spectrum at ~/data/fe_foil.xdi and show me the normalized XANES"

Claude will:

  1. Call larch_load_spectrum to read your data
  2. Call larch_normalize to perform pre-edge subtraction and normalization
  3. Call larch_plot with plot_type="norm" to generate a publication-quality plot

Tool Reference

I/O Tools

Tool Description
larch_load_spectrum Load a spectrum from file (.xdi, .dat, .csv, .prj, etc.)
larch_read_athena_project Read/inspect Athena project files
larch_list_groups List all loaded spectrum groups
larch_inspect_group Detailed view of a group's arrays and scalars
larch_remove_group Remove a group to free memory

XAFS Analysis Tools

Tool Description
larch_normalize Pre-edge subtraction and normalization (wraps pre_edge)
larch_autobk EXAFS background removal (AUTOBK algorithm)
larch_xftf Forward Fourier transform: chi(k) -> chi(R)
larch_xftr Back Fourier transform: chi(R) -> chi(q)
larch_fluo_corr Fluorescence self-absorption correction
larch_mback_norm MBACK normalization (alternative for problematic data)
larch_estimate_noise Noise estimation in chi(k) and chi(R)
larch_cauchy_wavelet Cauchy wavelet transform for simultaneous k- and R-resolution
larch_rebin Rebin to standard 3-region XAFS energy grid

Plot Tools

Tool Description
larch_plot Publication-quality plots (mu, norm, flat, dmude, chi_k, chi_r, chi_q, cauchy_wavelet)

Math Tools

Tool Description
larch_smooth Smooth arrays with Lorentzian/Gaussian/Voigt kernel
larch_deriv Numerical derivative
larch_interpolate Interpolate onto new energy grid
larch_merge_groups Merge/average multiple spectra
larch_deglitch Remove glitch points

Fitting Tools

Tool Description
larch_lcf Linear combination fitting against standards
larch_pca Principal Component Analysis
larch_feffit FEFFIT EXAFS shell fitting
larch_peak_fit Peak fitting (Gaussian, Voigt, etc.)

Interactive Tools

Tool Description
larch_interactive_norm Open an interactive HTML page to tune normalization parameters
larch_apply_norm_params Apply normalization parameters from a saved JSON file

Interactive normalization workflow

  1. Ask Claude to interactively normalize your spectrum
  2. An HTML page opens in your browser with Plotly.js plots and sliders
  3. Adjust E0, pre-edge range, post-edge range, and polynomial degree — plots update in real time
  4. Click Save Parameters to download a JSON file, or Copy to Clipboard
  5. Tell Claude to apply the saved parameters

"Load Pdfoil.prj and let me interactively choose the normalization parameters"

Advanced

Tool Description
larch_run_code Execute arbitrary Python code in the larch session

Resources

The server exposes documentation resources that Claude can read on demand:

  • larch://docs/xafs — XAFS analysis reference
  • larch://docs/io — I/O functions reference
  • larch://docs/fitting — Fitting reference
  • larch://docs/feff — FEFF interface reference
  • larch://docs/interactive — Interactive tools reference
  • larch://docs/examples/xanes — XANES workflow example
  • larch://docs/examples/exafs — EXAFS workflow example

Links

Releasing

Releases go to PyPI from GitHub Actions (.github/workflows/publish.yml), with no token: PyPI trusts this repository's workflow directly.

  1. Set the new version in pyproject.toml and src/xraylarch_mcp/__init__.py, and merge that to main.
  2. Tag the merge commit and push the tag, e.g. git tag v0.4.1 && git push origin v0.4.1, or publish a GitHub release with a new tag v0.4.1.

The workflow runs the tests, checks that the tag matches both version strings, builds the package and uploads it.

One-time setup: in the project's PyPI settings under Publishing, add a GitHub publisher with owner Joint-Photon-Sciences-Institute, repository xraylarch-mcp, workflow publish.yml and environment pypi.

License

BSD-3-Clause (matching xraylarch)

相关 MCP