To remain competitive, industries most computerize as much of their chemical data as possible. Manufacturers dependent on chemical data need access to rapid, on-line information, and yet few formal standards exist for database storage, the exchange of chemical structure data, analytical chemistry data, or for presentation of chemical information to end users. STP 1214 presents 13 peer-reviewed papers written by leaders in the field of chemical data computerization. The papers cover:
molecular structure information
analytical (testing) laboratory information
and presentation and publication of chemical data.
This handy reference provides you with examples on how to standardize data interchange; explanations on techniques such as abstract data modeling, object-oriented analysis, design, and implementation; and requirements for current and future standards in chemistry, including systems modeling and abstract data modeling.
OCR of Chemical Structure Diagrams
Balmuth J., McDaniel J.
Object Data Models for Shared Molecular Structures
Bair R., Cushing J., DeVaney D., Feller D., Hansen D., Maier D., Purvis G., Thompson M.
Babel — A Tool for Converting Between Molecular Structural Data Formats
Dolata D., Shah A., Shah R., Walters W.
Evolution of an Interchange Specification for Mass Spectrometric Data
Campbell S., Christopher R., Stranz D., Watt J., Zakett D.
Considerations in the Maintenance and Dissemination of the Powder Diffraction File Database
Fornoff M., Holomany M., Jenkins R., King M.
An Information Architecture for Composites Design and the Role of Knowledge-Based Systems and Product Data Exchange Standards
Hawley M., Kamel A., McDowell J., Stickten J.
The Use of SGML for Retrieval of Chemical Data
Barry K., Kienlen P., Mason J., Strehlow R., Tallant T.
Paper ID: STP1214-EB