in silico
Phase 1 : In Silico Validation & Spectral Interference Screening
- Objectif
- To computationally and bibliographically verify the uniqueness of the proposed MS/MS transitions (m/z 280→252, m/z 312→207) against known soil organic matter (SOM) pyrolyzates and to model the theoretical sensitivity (LOD) based on published instrument parameters, thereby killing the hypothesis if fundamental selectivity or sensitivity limits exist before any physical experiments.
- Coût estimé
- €500-1500
- Durée estimée
- 3-5 weeks
- Critères de réussite
- Number of interfering compounds found in spectral libraries · Zero compounds with a predicted MS/MS transition matching m/z 280→252 or m/z 312→207 within a 0.5 Da tolerance · (Manual cross-referencing of CFM-ID predicted transitions against NIST/Wiley library entries)
- Theoretical ion count at LOD (0.001 mg/g) · ≥1,000 counts (absolute peak area) · (Calculated from the spreadsheet model using published instrument response factors)
- Statistical power for n=3 · Power ≥0.80 for a one-sample t-test (alpha=0.05) detecting a mean recovery of 85% vs. 80% with SD=5% · (R `pwr.t.test` output)
- On continue si
- No interfering compounds are identified AND the theoretical ion count is ≥1,000 AND statistical power is ≥0.80.
- On arrête si
- A significant interfering compound is found (e.g., a humic acid fragment with the same transition) OR the theoretical ion count is <1,000, indicating the LOD is not physically achievable.
- On réoriente si
- If the theoretical ion count is borderline (500-1000), consider pivoting to a different, more abundant PE marker transition or reducing the GC split ratio (e.g., from 10:1 to 5:1) in Phase 2. If n=3 is underpowered, pivot to n=5 for Phase 2.
- Risques
- Spectral libraries are incomplete and may not contain specific SOM pyrolyzates from the target loamy soil.Probabilité : mediumParade : Supplement library search with a literature review of Py-GC-MS of humic substances and soil organic matter to identify potential interferents not in the library.
- The theoretical sensitivity model is inaccurate due to differences in instrument geometry or ionization efficiency.Probabilité : mediumParade : Use conservative estimates for fragmentation efficiency (e.g., 10% instead of 15%) and cross-validate with data from at least two independent published studies.