Cheometrics in the daily laboratory practice

Abstract

Developments in computing technology have drastically changed the way analyses are performed in the analytical research and routine laboratory. More complex calculations are possible on data measured by microcomputer controlled instruments. Moreover affordable hardware and software became available for the development and implementation of knowledge based systems, which are an important tool to tackle problems which can not be solved in an algorithmic way. As the extraction of relevant analytical information from large and complex data structures became more accessible, instrument development was further pushed in the direction of higher complexity of operation and data. Chemometrics and, recently, knowledge engineering, have produced tools to support the analyst at various stages during the analysis; method development, calibration, optimisation, signal processing and method validation. Apparently these tools are becoming the building blocks of intelligent analytical workstations arranged in the socalled “intelligent laboratory”. By a system analysis of the activities in an analytical laboratory, the functionalities of the intelligent laboratory are discussed. Furthermore, the current status of the intelligent laboratory is evaluated in terms of available systems, systems expected to become available in the near future and “black spots” are identified for which no tools are yet available, requiring more chemometrics input. This overview comprises aspects of method development, the validation of analytical results and the processing of these results into information. Examples are chosen from the intelligent chromatography and intelligent spectroscopy laboratory.