Automated peak fitting and analysis software for advanced gas chromatography and mass spectrometer systems

TECHNICAL ABSTRACT: Recent advances in gas chromatographic (GC) and mass spectrometric (MS) techniques for
atmospheric measurements have led to highly complex data sets that have overwhelmed the capabilities of current data analysis software. We propose a new method for the automated reduction of chromatographic data using peak-fitting algorithms. By relying upon constrained peak-fit parameterization, accuracy of peak identification can be maintained or improved over standard manual integration methods. The proposed analysis software will be able to process large multi-dimensional data sets, including those produced with advanced time-of-flight highresolution mass spectrometers and will address the current lack of suitable analysis tools for these instruments which are increasingly critical for atmospheric research. Scientists who use GC/MS instruments will be able to reduce their analysis time to a small fraction of what is currently required, with improved accuracy, access to new data, and efficient quality control. With this automated analysis software, NOAA researchers, and the atmospheric community at large, will be capable of fully and rapidly processing large complex data sets, and will be able to push the boundaries of our understanding of the atmosphere..SUMMARY OF ANTICIPATED RESULTS: The fast, automated data analysis software developed in this project will lead to new advances in atmospheric sciences, environmental monitoring, drug discovery and detection, chemical warfare agent detection, food and beverage analysis, medical research, and the petrochemical industry. This software will increase sales of Aerodyne’s commercially available advanced research instruments.