ir-tda: topological descriptors of infrared spectra for formulated polymer compounds

Résumé fourni par la source

Persistent homology applied to the IR/ATR spectra of 39 industrial footwear sole compounds (thermoplastic polyurethane, polyurethane, thermoplastic rubber, EVA, PVC and natural rubber). The library computes the exact degree-0 persistence diagram of the superlevel-set filtration of a spectrum by union-find, in which every point is one absorption band and its persistence is the band’s topological prominence. It implements the classical persistence image and a position-aware variant over wavenumber and lifetime — the topological fingerprint image — which restores the chemical information that a one-dimensional persistence diagram discards by construction. Eighteen numbered scripts reproduce every figure, table and number in the accompanying manuscript from a single command: spectrum extraction, unsupervised identification, prediction of thermal processing properties, robustness to instrumental artefacts and multimodal infrared plus thermogravimetric descriptors, together with the controls added in revision — conventional peak descriptors under a fixed vectorisation, pre-processing and alignment baselines (Savitzky–Golay derivatives, asymmetric least-squares baseline, EMSC, interval alignment, Fourier magnitude), a Vietoris–Rips comparison, a jackknife+ conformal margin expressed as a moulding decision, and repeated nested cross-validation. Thirty-four tests; a full run takes a few minutes. The characterisation workbook is the property of the laboratory that produced the study and is not redistributed. The extract of it that the analysis actually reads — per worksheet, the wavenumber and absorbance columns on the instrument’s own grid and the temperature and mass of the thermogravimetric run — is included, so that every step of the pipeline reproduces, the extraction from the raw records included.

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