Finding Data

Version 3 of the Chemotion Repository rebuilt both search pages — Data Publications and the Molecule Archive — around the same faceted sidebar. You narrow a result set by ticking filters, and each filter states how many entries it matches before you apply it.

Both pages are public: no account is needed to search, browse or open a published record.

Filtering the Data Publications, then the same sidebar in the Molecule Archive

Data Publications

Open Publications from the navigation bar. The page splits into the search and filter sidebar on the left and the result list on the right.

Data Publications — search and filters on the left, results on the right

Searching by structure or identifier

The search box accepts a chemical identifier — IUPAC name, InChI, SMILES or RInChI. The dropdown below it switches between a Substructure and a Similarity search, and the pen button opens the structure editor if you would rather draw the query than type it.

Filters

Every filter group can be expanded, and each entry carries the number of publications behind it. Groups with many entries show only the top eight; Show all reveals the rest. Clear all resets the whole sidebar at once.

Filter	What it narrows by
Element	Sample, Reaction, or Scheme-only reaction
Year	year of publication
Authors	any author credited on the publication
Contributors	the person who submitted the data
Reaction types	the reaction ontology term assigned to a reaction
Analysis ontology terms	the analysis method, e.g. 1H NMR, IR, mass spectrometry
Institutions	the affiliation recorded on the publication
Embargoes	the embargo bundle an entry was released with — this group has its own search box, since bundles are numerous

Each filter states how many entries it matches

info

Counts and results are served from precomputed materialized views rather than being recalculated on every query, which is what keeps the facet counts responsive on a repository of this size. The views are refreshed on a schedule, so a very recently released entry may take a short while to appear.

Reading a result

A single result: badges, identifiers and metadata

Each row shows the structure on the left and, on the right, a row of badges followed by the metadata:

• the element type — a green hexagon for a sample, a blue flask for a reaction
• the contributor's abbreviation, e.g. SGV
• the Chemotion ID — CRS-… for samples, CRR-… for reactions
• the embargo bundle the entry belongs to, e.g. SGV_2026-06-19
• the number of analyses attached
• an X-Vial badge when a physical sample of the compound was registered to the Molecule Archive (see Physical Samples)

Below the badges you find the contributor and their institution, the publication date, the full author list and the DOI.

The magnifier button above the badges enlarges the structure drawing, so you can inspect a reaction scheme without leaving the list.

Sorting and paging

Above the results, Sort switches between Most recent and Oldest first. At the foot of the list, Show … per page sets the page size and the Prev / Next buttons move through the pages.

The sidebar can be collapsed with the × in its top corner when you want the full window width for the results.

Molecule Archive

The Molecule Archive lists the compounds that are physically available through the Compound Platform. It uses the same sidebar, with filters suited to physical samples.

Molecule Archive — physical samples, browsed the same way

Filter	What it narrows by
Year published	year the compound was published
Provider	who provides the physical sample
Group	the research group the compound belongs to
Has analyses	whether analytical data is attached
Embargoes	the embargo bundle the entry was released with

A result here shows the sum formula, the group and the publication date, and links across to the Compound Platform entry for the compound.

Opening a record

Selecting a result opens it in a split view: the result list stays on the left, and the record's details fill the right-hand side.

A published record, opened from the result list

The detail pane carries the molecular identifiers (formula, canonical SMILES, InChI, InChIKey, exact mass), the crosslinks to external services, and — for records that carry a 3D structure — the View in 3D button described under 3D Viewer. Expanding the sample section below reveals its DOI, the analyses with their individual DOIs, the datasets, the literature references, and the download options (Download ZIP and RDF Data).

Version 3 also places a QR code on the detail page. It encodes the address of the published page, so the record can be opened on a phone or printed onto a poster, a slide or a lab notebook page.