Automated Ion Mobility Deconvolution (AIMD) Software
Our automated ion mobility (AIMD) software integrates SIMPLe-to-use interactive self-modeling mixture analysis (SIMPLISMA) in a graphical user interface (GUI) and is used to deconvolute post-IM/collision-induced dissociation (CID) mass spectrometry (MS) data for IM unresolved isomers and conformers. The software runs in MATLAB and was written by graduate student Matthew Brantley. AIMD was developed by Matthew while he was a visiting summer undergraduate researcher and was based on earlier work by former Solouki Group postdoc Dr. Behrooz Zekavat et. al. [J. Am. Soc. Mass Spectrom. 23, 1873 (2012)]. We recently showed that AIMD could be used to extract individual IM profiles for a quaternary mixture unresolved peptide isomers which were then used to calculate accurate collision cross section (CCS) values [Anal. Chim. Acta 939, 64 (2016)]. Detailed information on AIMD can be found in our 2014 article: [J. Am. Soc. Mass Spectrom. 25(10), 1810 (2014)].
Ion Mobility Fitting (IM_FIT) Software
We found that because AIMD was limited targeted analysis of data which is expected to contain IM unresolved species, it would be useful to develop software capable of identifying coeluting ions. The concept for IM_FIT was based on earlier work from our group by Dr. Mahsan Miladi et. al. who showed that by plotting IM peak full width at half height (FWHH) versus the IM centroid arrival time (AT) a “singlt-component” trend line can be determined and IM profiles falling off of that line have a high probability of corresponding to multiple IM-unresolved components [Int. J. Mass Spectrom. 316–318, 164 (2012)] . Because all of the FWHH and AT values were extracted and plotted manually, the original technique technique was time consuming. Our IM_FIT software [Anal. Chim. Acta 941, 49 (2016)] builds on the work by Miladi by automating the process and providing user controls such as different fitting methods (e.g., Gaussian and Cubic Spline Interpolated fitting methods). Like AIMD, the IM_FIT GUI runs in MATLAB.
To download IM_FIT please contact Prof. Touradj Solouki.