Data Transforms in Chemometric Calibrations: Application to Discrete-Wavelength Models, Part 1: The Effect of Intercorrelation of the Spectral Data

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An instrument generally measures the spectrum of a sample, and produces that spectrum, in a particular way. It also saves (or stores) that spectrum according to prespecified instructions designated by the manufacturer. But the data themselves, their format, or the way they are presented, may not be optimal from the user’s point of view, as the decisions a manufacturer makes are inevitably done in the absence of user input, despite efforts to include user or third-party evaluations. Furthermore, different users have different requirements, so it’s rare when all users want to avail themselves of the same type of data processed the same way. To satisfy the need for users to convert raw data produced by an instrument into a form more suitable for their particular needs, instrument manufacturers, as well as independent third-party software developers, include software packages that convert the raw data into other forms to address, it is hoped, many users’ needs.