Reproducibility Package for Resolving BTEX Mixtures under Infrared Spectral Interference with Dual-Representation Learning

This record provides the reproducibility package accompanying the study "Resolving BTEX Mixtures under Infrared Spectral Interference with Dual-Representation Learning."

The archive contains frozen author-generated BTEX training, validation, test, and composition-held-out Challenge datasets; final model configurations and random seeds; trained model checkpoints; and source code for spectral simulation, model training and evaluation, representation analysis, Integrated Gradients analysis, hyperparameter optimization, statistical analysis, and external spectral transfer. It also includes audit records for the final hyperparameter-optimization studies and paired-bootstrap analysis, together with provenance information for the external spectral resources used in the study.

Raw third-party HITRAN/PNNL, NIST, and U.S. EPA infrared spectra and derived source templates with unconfirmed redistribution rights are not redistributed. Source identifiers, acquisition information, checksums, and preprocessing provenance are provided to support independent retrieval from the original sources.