Development of in-house spectral-data manipulation programs following quality guides

Abstract

An in-house software program was interdisciplinary developed to solve current problems in linking spectroscopic data sets (FT—IR spectra) with particular chemometrics programs. Sometimes, exportable JCAMP or ASCII formats are not enough to get successful linkage because either they are not read by commercial statistical packages or the amount of spectroscopic data to be manipulated is too large and some kind of data reduction is desired. Special interest was placed on applying current ISO/EN quality guides to the overall developing process since there was a need to assure final results. This is of most concern when analytical laboratories are trying to assure integrity and error-free data manipulation.