mioXpektron: a modular Python toolkit for ToF-SIMS spectral recalibration, preprocessing and analysis
Year: 2026
Type: preprint
Abstract: Time-of-flight secondary ion mass spectrometry (ToF-SIMS) generates chemically rich profile spectra whose interpretation depends on the mass coordinate and on documented preprocessing. Small errors in the channel-to-m/z transformation can alter peak assignment, integration, and cross-sample alignment, while preprocessing choices can change the resulting feature matrix. We describe mioXpektron, an open-source Python toolkit that brings referenceion-based recalibration, denoising, baseline correction, normalization, peak detection, area integration, tolerance-based alignment, diagnostic plotting, and statistical analysis into a module-oriented workflow. Recalibration routines locate user-specified reference ions, fit selectable time-of-flight models, and report in-sample residuals together with retainedcalibrant counts and fit warnings. Denoising, baseline, and normalization evaluators compare user-defined candidate settings while retaining method-specific quality metrics, and peak detection exports detector and integration semantics with aligned peak-height and peak-area matrices. Illustrative evaluations on the example cohorts show how model flexibility and preprocessing choice affect internal fit diagnostics, peak-position dispersion, local signal-tonoise estimates, baseline metrics, and label-informed normalization scores. A constructed fivegroup example exercises the analysis interfaces. These evaluations are deliberately bounded: fitted ions are not independent check ions, normalization scores are descriptive for the example cohort, and the synthetic example is not biological validation. The contribution of mioXpektron is therefore an inspectable, provenance-oriented implementation for ToF-SIMS profilespectrum processing, with explicit assumptions and auditable outputs, rather than a claim of universal method superiority or independently validated analytical performance.
Source: ChemRxiv
Subfield: Computational Mechanics
Field: Engineering
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7170062702
Cites:
Cited by:
Related to: