Multiscale orthogonal matching pursuit algorithm combined with peak model for interpreting ion mobility spectra and...

Area of Science:

• Analytical Chemistry
• Spectroscopy

Background:

• Ion mobility spectrometry (IMS) is a rapid analytical technique.
• Quantitative analysis in IMS is challenging due to overlapping spectral peaks.

Purpose of the Study:

• To develop a novel method for quantitative analysis of ion mobility spectra with overlapping peaks.
• To combine the strengths of peak modeling and advanced algorithms for improved spectral decomposition.

Main Methods:

• A peak model was used to construct simulated data with overlapping peaks.
• The multiscale orthogonal matching pursuit (MOMP) algorithm was employed for peak decomposition.
• Univariate (peak area/height) and multivariate (partial-least-squares) calibration models were developed and compared.

Main Results:

• The MOMP algorithm successfully decomposed overlapping peaks in simulated data.
• Univariate calibration models showed comparable or superior predictive performance to multivariate models.
• The proposed method enables accurate quantitative analysis even with complex overlapping spectra.

Conclusions:

• The combined peak modeling and MOMP approach offers a robust solution for quantitative IMS.
• Univariate calibration models, grounded in physical and chemical interpretations, are highly effective for IMS quantitative analysis.
• This method enhances the utility of IMS for complex mixture analysis.