Turnaround is the product
Sponsors choose a CRO on speed and reliability. Volume keeps climbing while SLAs tighten — and a single slow processing step on dense ¹³C can put a whole batch behind.
Solution · CRO / AnalyticalThroughput · Turnaround · Defensible
Defensible results, at the volume your clients demand.
MolTrace gives contract and analytical labs one pipeline that runs every sponsor's samples the same way — fast enough to hit the SLA, consistent enough to defend, and isolated enough to keep competing clients fully separate.
Why CROs & analytical labs
Four pressures, every batch, every client.
A contract lab is judged on speed, defensibility, confidentiality, and consistency — simultaneously, across every sponsor in the building. MolTrace is built to deliver all four from one pipeline.
Every result is scrutinized twice
Your deliverable is read by the sponsor and then, eventually, by the sponsor's regulator. A number without a defensible trail back to the raw data is a liability you signed for.
Many clients, isolated by construction
You run competing sponsors in the same building on the same instruments. Confidentiality can't depend on folder discipline — isolation has to be structural and provable.
Margin lives in consistency
Profitability comes from doing the same method the same way across analysts, shifts, and sites. Heroics by one expert operator don't scale; reproducible pipelines do.
Across the service workflow
From intake to sponsor handoff, one trail.
Provenance starts when a sample arrives and stays intact all the way to the deliverable — so the package you hand a sponsor is audit-ready the moment it leaves your lab.
The pipeline, at a glance
Intake ──► Acquisition ──► Analysis / QC ──► Deliverable ──► Sponsor handoff
│ │ │ │ │
▼ ▼ ▼ ▼ ▼
hash + one recipe per-peak QC cited report ALCOA+ ledger
isolate 8.5× ¹³C + contradiction ICH-classified + replay
per client replayable warnings per sponsor (audit-ready)INTAKE
Intake & chain of custody
- Each sample's raw FID is SHA-256 hashed and vaulted on arrival
- Per-sponsor isolation enforced from the first byte
- Provenance starts at intake and is carried through every downstream step
ACQ
Acquisition & processing
- Bruker and Agilent/Varian FIDs processed by the same recipe
- 8.5× faster dense ¹³C keeps the instrument queue moving
- Every run is recipe-hash-linked and replayable on demand
QC
Analysis & QC
- Per-peak fit metrics (χ²ᵣ, RMSE, FWHM, S/N, baseline σ) on every signal
- Cross-modal contradiction warnings catch problems before delivery
- Identical analysis regardless of which analyst ran it
DELIVER
Client deliverable & reporting
- Sponsor-ready reports with every claim cited back to the spectrum
- Impurities classified to ICH Q3A/Q3B/Q3C/Q3D for the sponsor's dossier
- Consistent format across every batch and every client
AUDIT
Sponsor handoff & audit support
- ALCOA+ audit ledger designed to support 21 CFR Part 11 electronic-records requirements
- Recipe-hash replay reproduces a deliverable's processing, bit-for-bit, from the pinned hash
- Hand the sponsor an evidence package their auditor can query directly
Workflows we light up
Six contract-lab workflows, with their inputs and outputs.
Each is a typed pipeline available in the platform today. Inputs arrive from your instruments and your sponsors; outputs land in the evidence stack, the audit ledger, and a consistent, cited deliverable.
High-throughput confirmation
Run identity confirmation across a full batch with consistent processing and QC. NMR + HRMS scored together so a mis-assignment never reaches a deliverable.
Inputs
Batch of raw FIDs · mzML · target SMILES
Outputs
Per-sample verdict · DP4 · QC metrics
Impurity & residual-solvent screening
Auto-classify peaks against curated impurity tables and map them onto ICH Q3A/Q3B (organic), Q3C (residual solvent), and Q3D (elemental) limits for the sponsor's submission.
Inputs
Spectra · solvent_hit table · sponsor spec
Outputs
Classified impurities · ICH verdict · open items
Method validation & transfer (Q2(R2))
Validate a method once and transfer it between analysts and sites with the recipe pinned. Specificity, linearity, accuracy, precision, range, robustness — all tracked.
Inputs
Method runs · acceptance criteria · sites
Outputs
Q2(R2) report · transfer record · gaps
Batch comparison & release testing
Compare batch-to-batch with recipe-hash-reproducible processing, so a difference in the data is a difference in the sample — not a difference in how it was processed.
Inputs
Batch spectra · reference batch · spec
Outputs
Comparison · pass/fail · deviations
Sponsor-ready reporting
Compose deliverables where every numerical claim hyperlinks to its source spectrum, formatted consistently across clients and ready to drop into a sponsor's CTD dossier.
Inputs
Reviewed analysis · sponsor template
Outputs
Cited report · CTD-aligned section · ledger
Multi-client isolation & audit support
Per-tenant isolation keeps each sponsor's data separate by construction, while a role-scoped ALCOA+ ledger gives any auditor a queryable trail without exposing other clients.
Inputs
All client work · audit request
Outputs
Isolated data · scoped audit view · evidence
Reproducible from a public corpus and release notes
The numbers that move turnaround and trust.
Every figure below is reproducible from a publicly-described corpus or a shipped release note. The regression gate runs in CI on every detector change — drift on any single fixture fails the build by name.
8.5×
Faster dense ¹³C (internal benchmark, v0.5.0)
In internal benchmarking, heavy ¹³C FIDs that previously took 5+ minutes process in under a minute (v0.5.0).
40
Evidence layers
Typed, additive evidence layers fuse NMR, HRMS, MS/MS, predicted shifts, and fragmentation trees into one defensible confidence score per sample.
94.4%
Solvent auto-detect (NMRShiftDB2, internal eval)
94.4% on the NMRShiftDB2 residual-solvent corpus (internal eval): residual-solvent peaks identified automatically and routed to ICH Q3C — fewer manual touches per sample at volume.
Bit-identical
Recipe-hash replay
Reproduce a deliverable's processing with byte-for-byte identical output from the pinned recipe hash — the answer to a sponsor auditor's hardest question.
The honest comparison
What changes for a contract lab.
Most labs run on vendor software, spreadsheets, and per-sponsor report templates. Here's what flips when one reproducible pipeline carries every sample and its provenance.
| Dimension | Today | With MolTrace |
|---|---|---|
| Turnaround per sample | today Dense ¹³C and manual QC create bottlenecks that ripple across the batch | with MolTrace 8.5× faster processing + automated per-peak QC keep the queue moving |
| Defending a result to a sponsor's auditor | today Reconstruct the trail from instrument logs, emails, and analyst memory | with MolTrace One ALCOA+ ledger query — every claim cited to its raw FID, replayable on demand |
| Keeping clients' data separate | today Folder conventions and access lists that depend on people getting it right | with MolTrace Per-tenant isolation enforced structurally — confidentiality you can prove |
| Consistency across analysts & sites | today Output quality varies with who processed it and where | with MolTrace Identical recipe + QC everywhere — comparable data across the whole org |
| Producing the client deliverable | today Manual report assembly per sponsor; format drifts and errors creep in | with MolTrace Consistent, cited reports composed from the analysis, CTD-aligned out of the box |
| Transferring a method between sites | today Re-validate from scratch and hope the second site reproduces the first | with MolTrace Recipe pinned and replayed — transfer is verification, not reinvention |
One worked example
A sponsor's batch, from intake to audit-ready package.
A single batch followed end-to-end — fast enough for the SLA, isolated for confidentiality, and defensible the moment it ships.
A sponsor sends a batch
Sixty samples land as raw FIDs. Each is SHA-256 hashed, vaulted, and tagged to the sponsor in an isolated tenant before any processing begins.
Throughput holds
Identical processing and per-peak QC run across every sample — dense ¹³C included, 8.5× faster — so the whole batch clears within the SLA window.
An impurity is flagged
A residual-solvent peak is auto-classified and mapped to ICH Q3C with its reference shift and delta cited — ready to drop straight into the sponsor's dossier.
The package is audit-ready
The deliverable hands the sponsor an evidence package their auditor can query directly: every claim cited to its FID, every step replayable bit-for-bit.
Built for sponsors
Confidentiality and defensibility, by construction.
Your sponsors carry their own regulatory burden, and your deliverables become part of it. Every control below is built into the platform — designed against ALCOA+, 21 CFR Part 11, and the SOC 2 criteria from day one.
Per-tenant client isolation
Each sponsor's data lives in an isolated tenant with role-scoped access. Confidentiality between competing clients is structural, not procedural.
Immutable raw vault
Every sample's FID is SHA-256 hashed at intake and never overwritten — chain of custody that survives every reprocess.
Recipe-hash provenance
Every processing run links a recipe hash to the unchanged raw archive. Reproduce a deliverable's processing, bit-identical, from the pinned hash.
ALCOA+ & 21 CFR Part 11
The audit ledger is built against ALCOA+ and electronic-records requirements, so your deliverables carry a complete, queryable evidence trail for the sponsor's inspection.
Cross-modal contradiction warnings
HRMS exact mass disagreeing with the NMR-implied formula raises a first-class warning before a result ships — not after the sponsor finds it.
Controls designed to support SOC 2 Type II
GDPR-aligned data residency and controls designed to support SOC 2 Type II underpin the platform every sponsor's procurement team will ask about.
Send us a batch you're behind on.
Pick a sponsor workflow where turnaround or audit prep is the bottleneck. We'll show how MolTrace runs the batch — fast, isolated, and defensible end-to-end.