Database systems chromatography

Glennwood LLC, May 1999 — Regarding a chromatography data system (which includes a database of chromatography results) The software allows for overwriting of original data. There are no written procedures for the use of passwords, levels of access, or data backup ... 

Chemical Abstracts Service Information System Chromatography Processing of Information Electronic Laboratory Notebooks Electronic Publishing of Scientific Manuscripts Environmental Information Databases Factual Information Databases Internet Internet-based Computational Chemistry Tools Laboratory Information Management Systems (LIMS) Online Databases in Chemistry Spectroscopic Databases Structure and Substructure Searching Structure Databases. 

In this chapter, we will discuss the present status of CHIRBASE and describe the various ways in which two (2D) or three-dimensional (3D) chemical structure queries can be built and submitted to the searching system. In particular, the ability of this information system to locate and display neighboring compounds in which specified molecular fragments or partial structures are attached is one of the most important features because this is precisely the type of query that chemists are inclined to express and interpret the answers. Another aspect of the project has been concerned with the interdisciplinary use of CHIRBASE. We have attempted to produce a series of interactive tools that are designed to help the specialists or novices from different fields who have no particular expertise in chiral chromatography or in searching a chemical database. 

Once peptides have been successfully eluted from multi-dimensional chromatography, they undergo CID within MS/MS instruments. Data-dependent acquisition systems associated with MS/MS allow individual peptides to be fragmented and the resultant spectra to be used to search the databases for possible identification (Wehr, 2003). This method of protein identification, via MuDPIT, is most efficient when working with genome-verified organisms (Yates, 1998). MuDPIT... 

The most common observation made by the FDA concerns the lack of (or incomplete) audit trails. This is often associated with the incorrect identification of electronic records. Specifically, the Warning Letters referred to Chromatography Data Systems (CDS), Electronic Document Management Systems (EDMS), Databases, Batch Records, Change Records, and Device History Records. 

It is important to remember that by their very nature databases are constantly evolving. This gives a slightly different flavor to decisions regarding backup strategies than would be the case with a system like a chromatography data manager in which the data is, for the most part, static. 

CE and for developing methods based on chemical structures and retained chromatographic knowledge. Package is integrated with ACD/Spec Manager (MS, NMR, IR, UV-Vis) and with ACD database for log P, log D, and pKa. Able to import data from major chromatography data systems. HPLC system for automated method development ... 

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