data_structures

PyOpenMS uses C++ objects with Python bindings. Understanding these core data structures is essential for effective data manipulation.

Skills
Scientific
0

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Content

# Core Data Structures

## Overview

PyOpenMS uses C++ objects with Python bindings. Understanding these core data structures is essential for effective data manipulation.

## Spectrum and Experiment Objects

### MSExperiment

Container for complete LC-MS experiment data (spectra and chromatograms).

```python
import pyopenms as ms

# Create experiment
exp = ms.MSExperiment()

# Load from file
ms.MzMLFile().load("data.mzML", exp)

# Access properties
print(f"Number of spectra: {exp.getNrSpectra()}")
print(f"Number of chromatograms: {exp.getNrChromatograms()}")

# Get RT range
rts = [spec.getRT

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