Dr. Barbara Mez-Starck
Founder & Database Originator
Sektion für Spektren- und Strukturdokumentation, Universität Fridericiana Karlsruhe; Universität Ulm
† In memoriam · 1924–2001§ 1 — Introduction
A specialised reference system for gas-phase molecular structure
For several decades the MOGADOC (MOlecular GAsphase DOCumentation) database, produced and distributed by the Chemieinformationssysteme — formerly the Sektion für Spektren- und Strukturdokumentation — at Universität Ulm, has served as a primary retrieval instrument for researchers engaged in gas-phase molecular investigations.
The database provides integrated access to both laboratory and astronomical literature, enabling rapid retrieval of numerical structural data — internuclear distances, bond angles, dihedral angles — and full bibliographic records for any covered species. Critically, MOGADOC indexes sources that lie outside the scope of general-purpose secondary databases such as Chemical Abstracts Online or INSPEC, including conference proceedings, workshop reports, and other grey-literature sources.
All records are critically evaluated before ingestion; keywords are selected by domain experts against a controlled vocabulary hierarchy of approximately 2,000 terms. The current release is exclusively online-accessible. The Java-dependent structural editor and 3D viewer have been superseded by framework-independent replacements.
| GED · 1930– | Gas Electron Diffraction — comprehensive coverage of the primary literature since the inception of the technique. |
| MW · 1945– | Microwave Spectroscopy — rotational spectra, rotational constants, and derived structural parameters. |
| RAS · 1960– | Molecular Radio Astronomy — interstellar and circumstellar molecular detections, referenced to primary observational reports. |
46,400
Bibliographic records
12,500
Documented compounds
9,900
3D structural models
§ 2 — Database Architecture
Constituent files and field structure
MOGADOC consists of two logically distinct but cross-referenced files. Each file is
optimised for a separate retrieval paradigm: bibliographic provenance (MGDLIT)
and compound-level structural data (MGDCOM).
MGDLIT
Bibliographic File
Literature Index
Contains full bibliographic descriptors for each indexed publication, augmented by a controlled-vocabulary keyword layer selected by domain specialists. The keyword thesaurus (~2,000 hierarchical terms) enables subject retrieval with substantially greater specificity than title-word or abstract searching.
- authorsAuthor surname(s), initials; multi-author records fully indexed
- titlePublication title (original language + English normalisation)
- sourceJournal abbreviation, volume, pages, year; grey-literature designator
- doiDigital object identifier (where assigned); errata record cross-link
- keywordsHierarchically controlled vocabulary; ~2,000 terms; expert-curated
- locatorCross-reference key to corresponding MGDCOM compound record(s)
MGDCOM
Compound Structural File
Structural Data Compendium
Contains all compound-level information: chemical identification, extracted numerical geometry parameters, graphical representations, and conformational descriptors. New in the current release: comparative fields linking experimental gas-phase geometries to corresponding computational analogues.
- chemical_nameIUPAC name, trivial names, synonyms, registry synonyms
- gross_formulaHill-order molecular formula; individual element counts indexed
- cas_rnCAS Registry Number (primary identifier for cross-database mapping)
- geometry_paramsInternuclear distances (r), bond angles (∠), dihedral angles (τ); uncertainties
- stereo_formula2D structural diagram; method-of-determination annotation
- 3d_modelCartesian coordinate set; centroids, principal axes; non-Java renderer
- comp_analogueNEW — Computed geometry cross-reference for QM/GED comparison
§ 3 — Retrieval Methods
Search and access pathways
MOGADOC offers multiple complementary retrieval paradigms, from full-text bibliographic search to structure-based compound lookup and CAS registry number resolution.
01
Bibliographic Search
Author, title, source, year, and controlled-vocabulary keyword retrieval across all MGDLIT records.
02Compound Search
Lookup by chemical name, gross formula, CAS Registry Number, or synonym against MGDCOM.
03Keyword Thesaurus
Hierarchically controlled vocabulary of ~2,000 domain-specific terms; browsable thesaurus with narrower/broader term expansion.
043D Structure Viewer
Framework-independent 3D molecular rendering; Cartesian coordinates with principal axes, centroids, and bond geometry overlays.
05Numerical Parameter Sets
Direct retrieval of rg, re, r0 distances, bond angles, and dihedral angles with associated standard deviations.
06QM/GED Comparison
New in MOGADOC2: cross-reference fields linking experimental gas-phase geometries to computed quantum-mechanical analogues.
Interactive Walkthrough
Start with the Guided Tour
Step-by-step annotated walkthroughs of the bibliographic search mask, compound retrieval, and 3D structure viewer — no database subscription required.
§ 4 — Source Coverage
Indexed journals and sources
Journal of Molecular Structure
Structural Chemistry
Acta Crystallographica
J. Molecular Spectroscopy
J. Chemical Physics
Spectrochimica Acta A
Astrophysical Journal
Astronomy & Astrophysics
Monthly Notices RAS
Z. Naturforschung A
J. Physical Chemistry A
Grey Literature
Conferences · Symposia · Reports
Conferences · Symposia · Reports
§ 5 — Corpus Metrics
Quantitative
database
provenance
Current-release corpus statistics as of the most recent update cycle. Compound count includes inorganic, organic, and organometallic species. Numerical datasets are independently cross-validated prior to ingestion.
M·01
46,400
Bibliographic Records (MGDLIT)
Primary + grey literature; inorganic, organic, OM
M·02
12,500
Documented Compounds (MGDCOM)
Across all three spectroscopic domains
M·03
10,800
Numerical Geometry Datasets
rg, re, r0 distances; ∠ and τ values with σ
M·04
9,900
Three-Dimensional Structural Models
Cartesian coordinates; principal axes; centroids
M·05
≥ 1930
GED Coverage Origin (continuous)
Gas Electron Diffraction
M·06
~2,000
Controlled Vocabulary Terms
Hierarchical; expert-curated; domain-specific
§ 6 — Research Personnel
Contributors and development team
MOGADOC is maintained by the AG Chemieinformationssysteme, Universität Ulm, under the auspices of the Dr. Barbara Mez-Starck Foundation.
Prof. Dr. Axel Groß
Scientific Supervisor
Institute of Theoretical Chemistry, Universität Ulm; Helmholtz-Institute Ulm (HIU)
Dr. Jürgen Vogt
Principal Developer
Head, AG Chemieinformationssysteme (formerly Sektion Spektren- & Strukturdokumentation), Universität Ulm
Dr. habil. Natalja Vogt
Database Developer
AG Chemieinformationssysteme, Universität Ulm
Dr. Rainer Rudert
Database Developer
AG Chemieinformationssysteme, Universität Ulm
Dr. Kanchan Sarkar
Developer & Web Interface
AG Chemieinformationssysteme, Universität Ulm
§ 7 — Correspondence
Technical enquiries and access requests
-
Postal Address
Chemieinformationssysteme, Universität Ulm
Mez-Starck-Haus, Oberberghof 7
89081 Ulm, Germany - Distribution Office Institut für Theoretische Chemie, Mez-Starck-Haus, 89081 Ulm, Deutschland
- Telephone (Ulm) +49 (0) 731 / 50-22810
- Telephone (Arb) +49 (0) 731 / 50-22810
- Telefax (Arb) +49 (0) 731 / 50-22810
- Electronic Mail mogadoc@uni-ulm.de
Direct correspondence available via mogadoc@uni-ulm.de if form submission is unavailable.