Details zur Publikation |
| Kategorie | Softwarepublikation |
| DOI | 10.5281/zenodo.18999537 |
| Lizenz | GPL-3.0-only |
| Titel (primär) | IsoTrack |
| Version | v0.1.0 |
| Autor | Gao, S.
; Lechtenfeld, O.J.
|
| Quelle | Zenodo |
| Erscheinungsjahr | 2026 |
| Department | EAC |
| Topic | T9 Healthy Planet |
| Abstract | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) enables nontargeted identification of molecular formulas in natural organic matter (NOM), yet molecular-level isotope analysis at natural abundance remains limited. Here, we present a comprehensive workflow for molecular formula–specific isotope analysis (MSIA) in NOM using FT-ICR MS, including calibration against universal reference materials (RMs). The central step of MSIA is an intensity-tuning strategy that, with sufficient spectral averaging, achieves sub–per mil (‰) precision and accuracy and enables robust isotopic comparison (Δδ13C) across samples. Between terrestrial and marine NOM, we observed Δδ13C values of 17.3, 8.8, and 10.1‰ for marine-enriched formulas C19H22O10, C20H26O9, and C20H24O9, respectively, whereas an invariant formula, C18H22O6, showed a nonsignificant difference (Δδ13C = 2.7‰, P = 0.296). Matrix effects for RMs spiked into NOM were within the method uncertainty, rendering existing RMs suitable for MSIA when matched in carbon number, peak intensity, and mass (<50 daltons). Under these conditions, molecular formula–level δ13C values were obtained, e.g., −46.8‰ for C18H22O6 in terrestrial NOM. |
| Verknüpfte UFZ-Textpublikationen | |
| Gao, S., Lechtenfeld, O.J. (2026): IsoTrack Version: v0.1.0 Zenodo 10.5281/zenodo.18999537 |
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