ScreenMIPs: a comprehensive informatics tool for the analysis of mass spectrometry data

Molecularly imprinted polymers (MIPs) are synthetic polymer materials, finding increased use in solid phase extraction due to their ability to provide selective target recognition. Optimization of analyte specificity and recovery is crucial for high-sensitivity detection and analysis robustness. The optimization process usually starts with screening for a suitable extraction phase for a certain analyte or if the extraction phase is known with the fine tuning of the extraction conditions i.e. loading, washing and elution solutions. The data generated during the optimization process also needs to be analysed correctly and unbiased in order to result in an effective sample preparation process. Recently, a microfabricated SPE sample handling platform, that interfaces with mass spectrometry was reported to enable rapid screening of samples, and provide an efficient, economic and generic sample treatment process while allowing for a minimum of sample transfers [2]. However, handling of the data generated by such platforms is a challenge. In addition to the huge data quantities, the diversity of data corresponding to different sorbent phase, sorbent mass, and load, wash, and elution conditions makes manual data analysis difficult. To address these challenges, a comprehensive informatics tool for Matrix Assisted Laser Desorption/Ionization (MALDI) is developed to facilitate data conversion, visualization, statistical analysis and export of high quality images. The utility of this tool demonstrated by screening six different MIPs developed for selective enrichment of a proteotypic peptide from the protein Pro-GRP, a biomarker used for Small Cell Lung Cancer diagnosis.