Developments in spectroscopic data handling

Abstract

The use of computerized databases within analytical spectroscopy has become a standard method in many laboratories. This increased usage has brought with it a more critical assessment of the databases themselves. The size and quality of the most commonly found databases is not sufficient to meet the increased demands imposed on them. To improve the quality and range of available spectroscopic data requires long-term commitment to the careful gathering of original results. It also requires that many diverse sources are found for such data. Limiting the number of data sources leads to bias in the chemistry represented in the databases, which in turn, severely limits the usefulness of the collection and can cause serious errors if used in the analysis of unknown samples, the chemistries of which lie outside the fields covered.

A major problem in the production of high quality spectroscopic databases is the organization of the collection and archiving data from diverse locations and computer platforms. The spectroscopies reported here from the fields of molecular and nuclear magnetic resonance spectroscopy to mass spectrometry. The data to be handled originates within our own establishment and from many external sources. Data are delivered in various formats, as raw data and as extracted peak tables. This information has then to be made available to data manipulation software packages. Central archiving is carried on a Digital Equipment VAX cluster system. Problems encountered in setting up a system, which is unique in the range and variety of data types handled, and some of the solutions that have been found, are described. New developments in this field of spectroscopic data handling promise to make such work far easier in the near future.