Database management

A few years ago, a survey of a random sample of 600 chemists, most of whom were members of the American Chemical Society, showed that software for molecular databases was highly usedA About 26% of the respondents used such software, compared to only 16% who used molecular modeling software. This survey obviously included many bench chemists who frequently use compound and reaction databases in the course of their work. Compound databases are routinely employed in the chemical and pharmaceutical industries to keep track of the hundreds of thousands of compounds in a company s archives. Reaction databases are used to find literature precedents for synthetic methodology. 

The dominance of MDL in compound database management can be illustrated by pointing out that another company. Daylight Chemical Information Systems, which markets database management systems and compound databases, is mentioned in CJACS a total of five times. A Daylight software product called DAYMENUS is mentioned only once, and that was in 1992. THOR, the current name of the database management system, is cited in four papers. 

A search for Oxford Molecular Ltd., which produces a variety of software for sequence alignment, molecular modeling of antibodies, QSAR, semiempirical molecular orbital calculations, and so on, yielded five hits in CJACS through 1993. A search for CompuDrug produced a total of two hits, one in 1990 and one in 1992. 

Finally, we address a widely held opinion—that the growing commer-ciality of software for computer-aided chemistry would be the death knell of QCPE. This small, but important organization at Indiana University has been the mainstay since the early 1960s for distributing donated software at nominal cost to users all over the world. Most of the software is distributed as source code, which is rare among the commercial vendors. 

MDL Information Systems MSI companies BIOSYM Technologies Serena Software Chemical Design Ltd. Cambridge Scientific Computing Oxford Molecular Ltd. Daylight Chemical Information BioCAD Gaussian, Inc. Cache Scientific CompuDrug Wavefunction, Inc. 

---

Figure 5-2. The database(s) (DB) with organized data and metadata are part of the Database SysteiTi (DBS), which is managed by the Database Management System (DBMS).

A disadvantage of the relational database management system (RDBMS) might be the overload of hardware and operating systems, which make the system slower. 

MDL Information Systems, Inc. MDL provides modular software systems for managing chemical information, as weU as related molecular and reaction databases for use with the software. MDL s database management programs, MACCS-II and REACCS, provide access to compound and reaction databases and also have the capabiHty to manage user-created databases (37). Although MDL is not considered to be an on-line database vendor, it is mentioned here because of the value of its information products and services to the chemical industry. 

MACCS-II enables direct interface with other database management systems, such as the Relational Database Management System (RDBMS) and Oracle, so that databases which contain text and numeric data for which special interfaces are normally needed can be constmcted. Eor example, an Oracle MACCS-II linked system is currendy being used by the National Institute on Dmg Abuse (113) to develop a database that will allow scientists to determine the molecular stmctures of cocaine and other controlled substances as well as designer dmgs. 

The hardware and software used to implement LIMS systems must be vahdated. Computers and networks need to be examined for potential impact of component failure on LIMS data. Security concerns regarding control of access to LIMS information must be addressed. Software, operating systems, and database management systems used in the implementation of LIMS systems must be vahdated to protect against data cormption and loss. Mechanisms for fault-tolerant operation and LIMS data backup and restoration should be documented and tested. One approach to vahdation of LIMS hardware and software is to choose vendors whose products are precertified however, the ultimate responsibihty for vahdation remains with the user. Vahdating the LIMS system s operation involves a substantial amount of work, and an adequate vahdation infrastmcture is a prerequisite for the constmction of a dependable and flexible LIMS system. 

A database management system (DBMS) is used by most LIMS systems for storing data. Examples of commercially available DBMS are DB2, DBASE, Informix, INGRES, ORACLE, and RDB. AH of these DBMS conform to the "relational" model developed by Codd (19). Eigure 3 demonstrates the use of a relational DBMS for storing LIMS data. Here data is grouped by type so customer and analysis requests are stored separately from sets of sample information which are, in turn, stored separately from sets of analysis results. Individual records are linked or related by unique identification data. 

J. MartTQ, Principles of Database Management, Prentice-Hall, Inc., New York, 1976. 

Costing investment analysis Data acquisition Database management Data conversion Development tools Dispersion models Distillation Drafting... 

To allow flexibility, the database manager must also perform point addition or deletion. However, the abihty to create a point type or to add or delete attributes of a point type is not normally required because, unlike other data processing systems, a process control system normally involves a fixed number of point types and related attributes. For example, analog and binary input and output types are required for process I/O points. Related attributes for these point types include tag names, values, and hardware addresses. Different system manufacturers may define different point types using different data structures. We will discuss other commonly used point types and attributes as they appear. 

Irrespective of the protocol used, communication programs act as servers to the database manager. When some functions request data from a remote node, the database manager will transfer the request to the remote node database manager via the communication programs. The remote node communication programs will relay the request to the resident database manager and return the obtained data. The remote database access and the existence of communications equipment and software are transparent to plant operators. 

Personal Computer Controller Because of its high performance at low cost and its unexcelled ease of use, apphcation of the personal computer (PC) as a platform for process controllers is growing. When configured to perform scan, control, alarm, and data acquisition (SCADA) functions and combined with a spreadsheet or database management apphcation, the PC controller can be a low-cost, basic alternative to the DCS or PLC. 

Database management system for MSDS information. Modules include SARA, for assistance in creating reports for Title III, and SAFETY for accident and incident recordkeeping. 

SLUDGE MANAGER Resource Conservation Services, Inc. 42 Main Street Yarmouth, ME 04096 (207) 846-3737 Recordkeeping and database management for treatment plants and facilities that produce useful sludge. Requires 312K memory, 5Meg hard disk, and dBase II. 

The data will likely come in as ASCII which must be imported into the database manager. 

File manager systems—Maintain files and handle data input to and output from the files. Database management systems (DBMS) contain integrated sets of files related by their use and provide uniform software interfaces for accessing data. The essential relationships between records in the files may be of several types, including sequential, associative, or hierarchical. 

As a minimum the software program should provide automatic database management, automatic trending, automatic report generation and simplified diagnostics. As in... 

Various issues must be considered before deciding on the type of the data collection and management system. The wide range of computer programming languages, database management, proprietary software, and hardware provide for the ability to select the most appropriate system design for a trial. 

The type of system chosen determines the types of hardware and software needed. It also determines the processes for acquiring the necessary hardware and software. The hardware selection may include desktops, laptops, printers, scanners, fax machines, and storage devices, and the software selection includes the system development software, the database management software, the data communication software, the data conversion software, specialized proprietary software, servers, and hrewalls. 

The explosion of graphical software and the ability of database management systems to store graphical data provide a mechanism for designing and implementing clip art to convey certain meaning to the user. For example traffic lights have been used to convey the status of data collection forms. 

With rapid advances in hardware, database management and information processing systems, efficient and competitive manufacturing has become an information-intensive activity. The amounts of data presently collected in the field on a routine basis are staggering, and it is not unusual to find plants where as many as 20,000 variables are continuously monitored and stored (Taylor, 1989). 

---