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

Recent advances in gas chromatographic and mass spectrometric 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 can take advantage of the fast,
multithread processors available in current computer systems to process large multidimensional
data sets, especially those produced with advanced time-of-flight mass
spectrometers. Scientists who use GC-MS instruments will be able to reduce their analysis time
to a small fraction of what is currently required. 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.