Environmental chemistry through intelligent atmospheric data analysis

  • Authors:
  • Deborah S. Gross;Robert Atlas;Jeffrey Rzeszotarski;Emma Turetsky;Janara Christensen;Sami Benzaid;Jamie Olson;Thomas Smith;Leah Steinberg;Jon Sulman;Anna Ritz;Benjamin Anderson;Catherine Nelson;David R. Musicant;Lei Chen;David C. Snyder;James J. Schauer

  • Affiliations:
  • Department of Chemistry, Carleton College, 1 N. College Street, Northfield, MN 55057, USA;Department of Computer Science, Carleton College, 1 N. College Street, Northfield, MN 55057, USA;Department of Computer Science, Carleton College, 1 N. College Street, Northfield, MN 55057, USA;Department of Computer Science, Carleton College, 1 N. College Street, Northfield, MN 55057, USA;Department of Computer Science, Carleton College, 1 N. College Street, Northfield, MN 55057, USA;Department of Computer Science, Carleton College, 1 N. College Street, Northfield, MN 55057, USA;Department of Computer Science, Carleton College, 1 N. College Street, Northfield, MN 55057, USA;Department of Computer Science, Carleton College, 1 N. College Street, Northfield, MN 55057, USA;Department of Computer Science, Carleton College, 1 N. College Street, Northfield, MN 55057, USA;Department of Computer Science, Carleton College, 1 N. College Street, Northfield, MN 55057, USA;Department of Computer Science, Carleton College, 1 N. College Street, Northfield, MN 55057, USA;Department of Computer Science, Carleton College, 1 N. College Street, Northfield, MN 55057, USA;Department of Computer Science, Carleton College, 1 N. College Street, Northfield, MN 55057, USA;Department of Computer Science, Carleton College, 1 N. College Street, Northfield, MN 55057, USA;Computer Sciences Department, University of Wisconsin, Madison, WI 53705, USA;Environmental Chemistry and Technology Program, University of Wisconsin, Madison, WI 53706, USA;Environmental Chemistry and Technology Program, University of Wisconsin, Madison, WI 53706, USA

  • Venue:
  • Environmental Modelling & Software
  • Year:
  • 2010

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Abstract

Here we present a new open-source software package designed to facilitate the analysis of atmospheric data, with emphasis on data mining applications applied to single-particle mass spectrometry data from aerosol particles. The software package, Enchilada (Environmental Chemistry through Intelligent Atmospheric Data Analysis), is designed to seamlessly handle large datasets, to allow for temporal aggregation of data from many instruments, and to integrate techniques such as clustering (K-means, K-medians, and Art-2a), labeling of peaks in mass spectra, and temporal correlations of multiple datasets from multiple instrument types. The software, which continues to be developed and improved, provides users with a single package to integrate data from multiple mass spectrometer systems (ATOFMS, PALMS, SPASS, Q-AMS) as well as any time-based data stream. A detailed description of the software and examples of analysis methods that are incorporated into it are described here.