imspy-core

Core data structures and utilities for processing timsTOF ion mobility spectrometry data.

Installation

pip install imspy-core

Features

• Data Structures: MzSpectrum, TimsSpectrum, PeptideSequence, and more
• Chemistry Utilities: Elements, amino acids, UNIMOD modifications, CCS/mobility conversions
• TimsTOF Readers: Read DDA and DIA datasets from Bruker timsTOF instruments
• Low Dependencies: Only essential packages (numpy, pandas, scipy, numba)

Quick Start

from imspy_core.timstof import TimsDatasetDDA
from imspy_core.data import PeptideSequence

# Read a DDA dataset
dataset = TimsDatasetDDA("/path/to/data.d")
frame = dataset.get_tims_frame(1)
print(frame)

# Work with peptides
peptide = PeptideSequence("PEPTIDEK")
print(f"Mass: {peptide.mono_isotopic_mass}")

Related Packages

• imspy-predictors: ML-based predictions (CCS, RT, intensity) - requires TensorFlow
• imspy-search: Database search functionality - requires sagepy, mokapot
• imspy-simulation: Simulation tools for timsTOF data
• imspy-vis: Visualization tools - requires Plotly, Matplotlib

License

MIT License - see LICENSE file for details.