Analytical evidence you can trace under audit.
Every number shows its trail — or shows that it hasn't got one.
Structure Candidate #1
C12H16N2O3 MW 236.27
Evidence Breakdown
Expected 13C peak at 142 ppm not observed in spectrum
Citations
SDBS Database Entry #12847
J. Org. Chem. 2023, 88, 4521–4539
Illustrative example of a MolTrace result — not a measured sample.
Platform
Three modules. One unified platform.
Spectroscopy Intelligence
Interpret raw FID files, resolve multiplets and integrals from 1H/13C/2D NMR, and build fragmentation trees from LC-MS/MS. Deterministic methods, human-verified.
Capabilities
- 1D & 2D NMR interpretation (COSY, HSQC, HMBC)
- LC-MS/MS fragmentation annotation
- Automated peak detection and multiplet analysis
- Deterministic signal integration
- Residual solvent & impurity detection
- qNMR purity with combined standard uncertainty
Reading the evidence
What makes the trail checkable.
A trail anyone can re-walk
Audit entries are chained with unkeyed SHA-256, so the record can be re-verified from an export with no secret at all. Removal, reordering and alteration are named as separate findings.
Reference data, named
Solvent and impurity assignments name the published shift table they were matched against, and literature records keep their DOI and source link.
Signatures bind their record
An e-signature carries a SHA-256 hash of the exact record snapshot it signed, so it cannot be moved to a different record, and the signed manifestation stays displayable.
Enterprise
Security and compliance controls designed for regulated industries.
Your data stays yours, with the controls and audit trails required for GxP environments.
FAQ
Frequently asked questions about MolTrace
06 entries
What is MolTrace?
MolTrace is an AI-native scientific intelligence platform for academic, chemical and pharmaceutical R&D, spanning spectroscopy, regulatory and reaction work in three modules — SpectraCheck, Regentry and Repho. It links raw analytical data to decisions on one audit-ready evidence trail, so any number in a report traces back to the spectrum, recipe, citation and reviewer behind it.
What modules does MolTrace include?
Three, on one shared evidence stack: SpectraCheck for spectroscopy intelligence (NMR/MS structure elucidation from raw FID and LC-MS/MS), Regentry for regulatory intelligence (dossier drafting and impurity assessment designed to support ICH/FDA/EMA review), and Repho for multi-objective reaction optimization.
Who is MolTrace built for?
MolTrace is built for pharmaceutical and chemical R&D teams, regulatory affairs professionals, CRO and analytical labs, and academic researchers who need analytical claims they can defend under inspection.
Does MolTrace's AI make the analytical or regulatory decisions?
No. MolTrace is architected deterministic-first: regulated math and classifications come from a version-pinned rule engine, every result carries a tamper-evident audit trail, and AI is strictly advisory — it proposes and drafts, then a qualified human signs off. No regulatory document is released without explicit human review.
Is MolTrace 21 CFR Part 11 compliant?
MolTrace's controls — a tamper-evident SHA-256 hash-chained audit ledger that re-verifies without any secret, electronic signatures, and an immutable SHA-256-hashed raw-data vault — are designed to support 21 CFR Part 11 and GAMP 5. MolTrace does not claim the product is itself compliant or validated; full computerized-system validation, SOPs, and identity management remain the customer's responsibility.
Can I trace a MolTrace result back to the raw data?
Yes. MolTrace is evidence-first: every claim — a chemical shift, a peak integration, a candidate score — links back to a specific spectrum file, a processing-recipe hash, a literature citation, and the reviewer who released it, with raw vendor archives SHA-256-hashed in an immutable, write-once vault.
Ready to transform your analytical workflows?
See how MolTrace is designed to cut time-to-insight from days to minutes while maintaining the scientific rigor your work demands.
Built for regulated R&D · Designed to support SOC 2 readiness