Observed arrival · 2026-09-20
MolSage, an LCMS detective that keeps its uncertainty
A reaction-aware tool helps synthetic chemists investigate unexpected LCMS peaks by ranking hypotheses from reaction context, exact masses, and possible ion forms.
- For
- Synthetic, medicinal, and process chemists reviewing LCMS runs
- Worth noticing
- The example compares expected product, unreacted starting material, and protodehalogenation product against observed m/z values.
Field notes
The workflow accepts a reaction image or manually entered structures and conditions, followed by one or more observed m/z values. Its ranking logic distinguishes rounded nominal masses from high-resolution measurements and includes possible side products, reagent-derived signals, and unresolved peaks. The worked example uses a 4-bromoanisole/phenylboronic acid coupling and lists expected product, unreacted starting material, and protodehalogenation product as separate assignments.
Observed signals
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