Real-time interactive self-modeling mixture analysis

A modified algorithm of SIMPLe-to-use Interactive Self-modeling Mixture Analysis (SIMPLISMA) has been developed to build models in real time from ion mobility spectrometry (IMS) data. A realtime LabVIEW virtual instrument (VI) has been developed to continuously acquire data and simultaneously extract spectra and concentration profiles. The concentration profiles indicate changes of the individual component concentrations in the instrument response with respect to sample acquisition time, and the spectra indicate the characteristic peaks of the components with respect to the ion mobility. This display allows subtle changes in the instrument's response and the complete measurement history to be visualized while the spectra are acquired. Modifications concerning pure variable selection and determination of the number of component have been made to the SIMPLISMA algorithm for real-time processing. The VI determined the component number automatically. The time constraints of the real-time algorithm were compared to SIMPLISMA and standard data acquisition.