SLECS Data Release v1.0

This dataset accompanies the manuscript describing the SLECS workflow, a feature-structured representation paradigm for MS² data analysis enabling the discovery of novel natural product scaffolds.

The archive contains:

• Raw LC-MS/MS datasets used in this study (.mgf format);• Processed outputs generated throughout the SLECS workflow, including optimized fragment matrices (V matrices), filtered matrices, transformation annotations, and NMF decomposition results (W/H matrices);• Figure source data used to reproduce the figures presented in the manuscript;• Jupyter notebooks containing scripts required for figure reproduction.

The package is intended to facilitate transparency, reproducibility, and re-use of the SLECS framework for mass spectrometry-based natural product discovery.

The complete implementation of SLECS Explorer is available at:

https://github.com/daffodils520/SLECS-Explorer