Innovative software solution for special data evaluation in mass spectrometry

Qualitative and quantitative determination of the composition of chiral compounds is an important task in drug development, chemical and biological industries and scientific research. Usually, enantiomers are analyzed with conventional analytical techniques such as chromatography or spectroscopy. Due to their relative long run times and high material consumption these techniques are only suitable to a limited extent for using in high-throughput screenings. In contrast, mass spectrometry without previous chromatographic separation provides very short analysis times, but it requires a suitable derivatization of the chiral substrates. In this interdisciplinary study the technique of parallel kinetic resolution with mass tagged pseudo enantiomeric auxiliaries was applied for measuring the enantiomeric excess of amino acids, carboxylic acids, alcohols, amino alcohols and natural compounds. Beside the method development for sample preparation and mass spectrometric measurements a high-throughput suitable processing network was constructed. This includes automated sample preparation, sample transport, analysis and data processing. The special tasks in data evaluation such as calibration and enantiomeric excess calculation are realized by an additional software module connected to existing mass spectrometer data acquisition software. The automation system with its software solution shows great potential for its use in high-throughput screenings in various fields of industry and research.