Structures Management Software

Four microcomputer-based structure management software programs were compared for hardware requirements and system features. These programs, ChemBase, ChemFile,... 

Chapter 5 deals with integration and standards both for a reaction indexing systems (ORAC) and for structure management software (OSAC). 

One interesting scheme based on density functional theory (DFT) is particularly appealing, because with the current power of the available computational facilities it enables the study of reasonably extended systems. DFT has been applied with a variety of basis sets (atomic orbitals or plane-waves) and potential formulations (all-electron or pseudopotentials) to complex nu-cleobase assemblies, including model systems [90-92] and realistic structures [58, 93-95]. DFT [96-98] is in principle an ab initio approach, as well as MP2//HF. However, its implementation in manageable software requires some approximations. The most drastic of all the approximations concerns the exchange-correlation (xc) contribution to the total DFT functional. 

In addition to software tools to help postacquisition processing, software tools to help mass spectral interpretation, particularly MS/MS, have taken new strides as well (Heinonen et al., 2008). One example of such a software tool is the MathSpec program. The details of the MathSpec approach have been explained (Sweeney, 2003). MathSpec software is used in conjunction with MS/MS spectra obtained under high-resolution conditions. The software systematically attempts to assemble possible parts (from the MS/MS fragment data) of the molecule into a rational molecule. Other examples of structure elucidation software include HighChem s Mass Frontier and ACD/Labs ACD/MS Manager (Bayliss et al., 2007). Other metabolite prediction software tools such as Meteor are also being incorporated into LC-MS software as tools to help accelerate metabolite detection and characterization (Testa et al., 2005 Ives et al., 2007). 

Most corporate databases of chemical compounds (libraries) are of the 2D type. The databases are managed using software that allows fast registration of new structures, fast retrieval of previously stored compounds, and fast substructure searching. (For more information about chemical database management software, see www.mdl.com or www.daylight.com.)... 

Electronic data management software has to provide a user management system on different levels. Whereas authentication is typically performed via user ID and password, access rights are defined via membership of users in departments, teams, and roles. The following structure shows a potential organization ... 

Also remarkable is that the concepts embodied in the OCSS program were the seeds for hugely successful chemical structure database management software, which appeared commercially about 10 years later. 

Microcomputer-Based Software for Chemical Structure Management A Comparison... 

Project management software This is software that is receptive to presentation team input over time and that has capabilities to organize and structure the tasks associated with the group, often in the form of a Gantt chart. This is very specialized software and would be potentially useful for a team interested primarily in obtaining typical project management results in terms of PERT charts and the like. 

Meyer, D.E. Microcomputer-Based Software for Chemical Structure Management A Comparison . In Graphics for Chemical Structures Integration with Text and Data , Warr, W.A. Ed. ACS Symposium Series 341 American Chemical Society Washington, 1987 pp. 29-36. 

Computer Architecture Computer Networks Databases Data Structures Parallel Computing Project Management Software... 

Outsourcing is another method of contract maintenance. In this model, the work to be outsourced, usually all or most facility operations, is defined. A single contractor is selected for maintenance of systems and structures. This coutractor will usually provide the management, support, maintenance management software, and technical support personnel (craft personnel) as its own employees. 

---