title: Chemometrics for ion mobility spectrometry data: recent advances and future prospects.
abstract: Historically, advances in the field of ion mobility spectrometry have been hindered by the variation in measured signals between instruments developed by different research laboratories or manufacturers. This has triggered the development and application of chemometric techniques able to reveal and analyze precious information content of ion mobility spectra. Recent advances in multidimensional coupling of ion mobility spectrometry to chromatography and mass spectrometry has created new, unique challenges for data processing, yielding high-dimensional, megavariate datasets. In this paper, a complete overview of available chemometric techniques used in the analysis of ion mobility spectrometry data is given. We describe the current state-of-the-art of ion mobility spectrometry data analysis comprising datasets with different complexities and two different scopes of data analysis, i.e. targeted and non-targeted analyte analyses. Two main steps of data analysis are considered: data preprocessing and pattern recognition. A detailed description of recent advances in chemometric techniques is provided for these steps, together with a list of interesting applications. We demonstrate that chemometric techniques have a significant contribution to the recent and great expansion of ion mobility spectrometry technology into different application fields. We conclude that well-thought out, comprehensive data analysis strategies are currently emerging, including several chemometric techniques and addressing different data challenges. In our opinion, this trend will continue in the near future, stimulating developments in ion mobility spectrometry instrumentation even further.
authors.affiliation: Radboud University, Institute for Molecules and Materials, P.O. Box 9010, 6500 GL Nijmegen, The Netherlands. chemometrics@science.ru.nl.
authors.forename: Ewa
authors.initials: E
authors.lastname: Szymańska
authors.forename: Antony N
authors.initials: AN
authors.lastname: Davies
authors.forename: Lutgarde M C
authors.initials: LM
authors.lastname: Buydens