One compliant system for your reaction records, structure files, stoichiometric calculations, characterization data, and SOP-controlled chemistry workflows — replacing the ChemDraw folders, Excel spreadsheets, and shared drives your lab depends on today.
The Problem
Most chemistry labs manage critical data in a patchwork of tools never designed for compliant scientific data management. These gaps create regulatory risk, IP exposure, lost reaction history, and analytical chaos.
.mol, .cdx, .cdxml, .sdf, and .cml files sit on shared drives with no way to search by substructure, similarity, or chemical metadata. Finding a specific intermediate from 18 months ago means opening folder after folder in ChemDraw.
Reaction calculations live in Excel files separated from the structure files they reference. There is no audit trail on which version of a stoichiometry was used for a given experiment — and no way to recover the link if the file moves.
Defensibly proving "we made this compound on this date" requires timestamped, signed, tamper-evident records of the structure and the experimental procedure. Files in shared drives and Word documents do not meet this bar in a contested filing.
ChemDraw, MarvinSketch, JMol, JChem, vendor-specific NMR software — each tool stores files differently. Your team's data is fragmented across applications with no unifying notebook layer to tie it together.
Internal compound libraries — proprietary intermediates, screening sets, calibration standards — are managed in standalone files or paper notebooks. There is no organization-wide registry, version history, or controlled access.
Chemistry data supporting an IND, NDA, or CMC submission must meet 21 CFR Part 11. Every reaction record, structure edit, and supervisory sign-off must be attributable, time-stamped, and tamper-evident. Most chemistry workflows fail this test.
Solutions
Every major challenge a chemistry lab faces has a specific answer in CERF. This table maps the most common pain points directly to the CERF features that address them.
| Chemist's Pain Point | How CERF Addresses It |
|---|---|
| Structure files scattered across drives with no searchable chemistry | Centralized file management with substructure, similarity, and full-structure search powered by ChemAxon's JChemBase. Find every reaction that uses a specific scaffold across years of experimental records in seconds. |
| No audit trail on structure or reaction edits | Every checkout, edit, version, and check-in is captured in CERF's immutable, computer-generated audit trail — who, what, when, on which device, and which version. Version history with the built-in DIFF tool makes side-by-side structure comparison straightforward. |
| Stoichiometry disconnected from reactant and product structures | The CERF Table supports embedded structure thumbnails — drag reactants, catalysts, and products directly into rows or columns. Stoichiometric calculations and structure images live together in one auditable notebook entry. |
| Chemical metadata trapped inside files CERF 6 | CERF automatically extracts molecular weight, monoisotopic weight, chemical formula, melting point, chemical name, and other embedded properties from CML files into searchable database fields the moment a file is added. |
| Need to use ChemDraw, MarvinSketch, and other tools | Round-trip integration with any chemistry editor or viewer your team prefers. Check structures out to ChemDraw or MarvinSketch, edit, and check back in — CERF preserves the complete version history with cryptographic signatures and a full audit trail. |
| Defensible IP records for patents and publications | PKI-based digital signatures using the U.S. government's Digital Signature Algorithm (DSA). Every reaction record, structure file, and notebook page is cryptographically bound to its signer and timestamped — the strongest evidence available for "we made this compound on this date." |
| No structured way to associate spectra, characterization data, and reactions | Link NMR, IR, MS, HPLC traces, crystal structures, and analytical reports directly to the parent structure and reaction record. All file types — chemistry, imaging, documents, raw instrument data — coexist in one notebook with full lineage. |
| Synthesis SOPs and analytical methods not version-controlled | Full SOP and controlled-document management with version history, approval workflows, and read-acknowledgment tracking. SOPs can be linked directly to notebook templates and enforced before sign-off. |
| Reagent and intermediate libraries scattered CERF 6 | Use CERF's "Chemical Material" resource type to build a searchable internal compound registry. Lab-Ally provides an optional library of 500+ open-source CML structures pre-loaded with chemical name, formula, melting point, molecular weight, and monoisotopic weight metadata. |
| File format incompatibility across teams | Native viewing and indexing for 24+ chemistry file formats including CDX/CDXML (ChemDraw), MOL/MOL2, SDF, RXN, RDF, CML, PDB, SMILES/SMARTS/SMIRKS, InChI, MRV, XYZ, and many others. Specialized formats can be passed to external viewers via round-trip integration. |
| Compliance for pharma CMC and regulatory submissions | Complete 21 CFR Part 11 implementation: immutable audit trail, PKI digital signatures, controlled access, secure versioning, electronic record integrity, and IQ/OQ qualification support. Defensibly maintain CMC chemistry records for the lifetime of a drug program. |
CERF 6 — New in 2026
CERF 6 introduces a new generation of features designed specifically for synthetic, medicinal, and analytical chemistry workflows. These additions build on more than two decades of CERF compliance infrastructure to address the data management challenges unique to chemistry labs.
Import .CML files as the dedicated "Chemical Material" resource type and CERF automatically extracts and indexes embedded properties — chemical name, IUPAC name, formula, molecular weight, monoisotopic weight, melting and boiling points, CAS number, PubChem CID, SMILES, and more. Add your own structured fields like batch ID, drug target, concentration, and form.
Build stoichiometry tables that show reactant, catalyst, and product structures as thumbnails alongside MW, empirical formula, mass, moles, and yield columns. Drag multiple structure files directly into a table as a row or column. Click any thumbnail to open the full structure in a floating, resizable window.
Select multiple structure files in the Navigator and drag them straight into a CERF Table. Choose whether to paste them as a row or a column. CERF generates thumbnails on ingest, so a 50-compound screening set becomes a visual, browsable, searchable table in seconds.
On request, Lab-Ally can pre-load your CERF server with a library of over 500 open-source .CML chemistry structures — each one already tagged with chemical name, formula, melting point, molecular weight, and monoisotopic weight. A starting reference library for medicinal chemistry, teaching labs, and screening projects.
Open as many structures as you need in separate floating windows, then use View > Tile Windows or Stack Windows to arrange them automatically. Compare conformations, scaffolds, or product distributions side-by-side without juggling overlapping windows.
Display the same structure in multiple notebook entries with different render modes — SMILES text, 3D ball-and-stick, wireframe, spacefill — to communicate exactly what each entry needs to communicate. Right-click any structure entry to switch render styles, change atom colors, toggle implicit hydrogens, or open the file in MarvinSketch for editing.
Add structured chemistry metadata fields to any resource: CAS Number, PubChem CID, Compound ID, NSC Number, Alternate Name, SMILES, Drug Target, Concentration, Form, Batch ID, and Expiration Date — and define your own custom fields for organization-specific tracking. Every field is searchable.
Draw a structure or substructure and CERF returns every matching reaction, compound, and notebook entry across your entire library — by full structure, substructure, or chemical similarity. Powered by the ChemAxon (Certara) JChemBase engine. Requires a current ChemAxon (Certara) license to activate.
Check structures out from CERF to ChemDraw, MarvinSketch, or any other chemistry editor your team prefers. Edit externally, check the file back in — CERF preserves the complete version history with cryptographic signatures, an immutable audit trail, and the ability to compare any two versions side-by-side. The original is never overwritten.
Core Platform
The CERF 6 chemistry features are built on a compliance and data management foundation that has been proven in regulated research environments for over two decades.
Bundled chemistry viewer plugins from JMol and the JChemBase suite from ChemAxon (now Certara) — including MarvinView™ and MarvinSketch™ — for inline display of 2D and 3D structures in ball-and-stick, spacefill, and wireframe styles.
Structure and reaction files are indexed for intelligent searching. Search by full structure, substructure, or similarity from a Chemical Structure Search dialog launched from the main Search menu. Requires a current Certara license to activate.
Check structures out to ChemDraw, MarvinSketch, or any other chemistry editor your team prefers. Edit and check back in — CERF preserves the complete version history, audit trail, and digital signatures. The original is never overwritten.
The only commercial chemistry-friendly ELN using the U.S. government's Digital Signature Algorithm (DSA). Every record carries an MD5 hash — unauthorized alteration is immediately detectable. Cryptographically binding for patent and regulatory defense.
Every structure edit produces a new version. Display any two versions side-by-side in floating windows for visual comparison, or use the built-in DIFF tool for precise content and metadata comparison.
Combine chemistry search with full-text search across notebook entries, file content, and metadata. Locate any structure by drawing it, by its molecular weight, by the experiment it appeared in, or by the analyst who created it.
Full approval workflows for synthesis SOPs, analytical methods, and controlled documents. SOPs are versioned, approved, and linked directly to notebook templates — with enforcement mechanisms that prevent sign-off before required SOPs are in place.
CERF's database architecture supports perpetual archiving. No record is ever deleted without administrator authorization. Built for the multi-decade retention requirements of pharma chemistry and patent defense.
Regulatory Compliance
CERF was designed from the ground up for use within regulated research environments. The compliance infrastructure is not an add-on — it is the foundation every chemistry feature is built on.
The most detailed compliance matrix offered by any ELN vendor — available at cerf-notebook.com. Requirement-by-requirement documentation of how CERF meets every provision of 21 CFR Part 11.
Designed for non-clinical safety study environments. Immutable audit trail, formal peer review documentation, and chemistry data integrity controls aligned to GLP requirements.
Lab-Ally provides installation qualification (IQ) and operational qualification (OQ) documentation as part of the implementation process — supporting your validation requirements from day one.
Cloud, on-premises, or sealed LAN with no internet connection. CERF can be deployed on the infrastructure that meets your organization's security and IP-protection requirements.
Purchase CERF with the license that meets your needs and budget. Pay either a low annual SaaS fee per user, or purchase a perpetual license with a single one-time payment that allows you to use CERF forever.
CERF 6 supports full client operation on Windows, macOS, and Ubuntu Linux. New .MSI installer for Windows and full Debian-based Linux desktop support in the 2026 release.
CERF allows authorized admins to configure data access and visibility, individual user capabilities, and collaborative workgroups instantly — as well as monitor and export user activity, selected data, and search summaries.
CERF 6 allows for use of ink signature and user ID card images as a way to verify that every user is who they say they are. Use this during on-boarding to strengthen non-repudiation and data integrity.
How CERF Compares
Most chemistry labs manage data in tools that were never designed for compliant, organization-wide chemistry workflows. Here is how CERF compares to the most common alternatives.
| Capability | CERF 6 | ChemDraw + Shared Drives | Generic ELN (Benchling, etc.) | Dedicated Registry (ChemAxon, Dotmatics) |
|---|---|---|---|---|
| 21 CFR Part 11 Compliant | ✓ Full | ✗ | ~ Partial | ~ Varies |
| PKI Digital Signatures | ✓ DSA (federal standard) | ✗ | ✗ | ✗ |
| Immutable Audit Trail | ✓ Computer-generated | ✗ | ~ Limited | ~ Limited |
| Substructure / Similarity Search | ✓ ChemAxon JChemBase | ✗ | ~ Limited | ✓ Core feature |
| Stoichiometry with Embedded Structures | ✓ CERF Table thumbnails | ✗ | ~ Limited | ~ Varies |
| Round-Trip with ChemDraw / MarvinSketch | ✓ Any external editor | ✓ Native | ~ Limited | ~ Within suite |
| SOP / Controlled Document Management | ✓ Full approval workflows | ✗ | ~ Limited | ✗ |
| Auto-Extracted Chemical Metadata | ✓ From CML on ingest | ✗ | ~ Manual | ✓ Core feature |
| Perpetual Archiving | ✓ No record ever deleted | ✗ | ~ Vendor-dependent | ~ Vendor-dependent |
| Deployment: On-Premise / Sealed LAN | ✓ | ~ Varies | ✗ Cloud only (most) | ~ Varies |
| Available Perpetual Licensing | ✓ One-time payment option | ~ Software only | ✗ Subscription only | ✗ Subscription only |
Compatibility
Standard CERF installs include plugin viewers for the chemistry file formats below. If your favorite format is not listed, you can still add it to CERF and edit it with the external application of your choice via round-trip checkout.
Common Questions
Answers to the questions chemists and lab managers ask most frequently about CERF.
Book a live demonstration with a Lab-Ally specialist who can walk through your specific chemistry workflows, or request a free trial deployment for your team.
Lab-Ally LLC · Columbus, Ohio · +1 (614) 407-4547 · cerf-notebook.com