Abstract
Abstract. Single-particle mass spectrometer (SPMS) analysis of aerosols has become increasingly popular since its invention in the 1990s. Today many iterations of commercial and lab-built SPMSs are in use worldwide. However, supporting analysis toolkits for these powerful instruments are outdated, have limited functionality, or are versions that are not available to the scientific community at large. In an effort to advance this field and allow better communication and collaboration between scientists, we have developed FATES (Flexible Analysis Toolkit for the Exploration of SPMS data), a MATLAB toolkit easily extensible to an array of SPMS designs and data formats. FATES was developed to minimize the computational demands of working with large data sets while still allowing easy maintenance, modification, and utilization by novice programmers. FATES permits scientists to explore, without constraint, complex SPMS data with simple scripts in a language popular for scientific numerical analysis. In addition FATES contains an array of data visualization graphic user interfaces (GUIs) which can aid both novice and expert users in calibration of raw data; exploration of the dependence of mass spectral characteristics on size, time, and peak intensity; and investigations of clustered data sets.
Highlights
Single-particle mass spectrometers (SPMSs) yield the size and chemical composition of individual aerosol particles in real time
YAADA is specific to the lab-built and commercial versions of the aerosol time-of-flight mass spectrometer (ATOFMS), a version of SPMS (Allen, 2005)
All plotting, sorting, filtering, and grouping applications of guiFATES have been tested on a set of 100 000 particles with dual-polarity mass spectra, and at this size all updates to the displayed plots occurred nearly instantaneously, making guiFATES an appropriate and efficient tool for the large data sets common to SPMS analysis
Summary
Single-particle mass spectrometers (SPMSs) yield the size and chemical composition of individual aerosol particles in real time. Work implemented in MATLAB that allows user-developed script-based data exploration and can leverage the extensive set of built-in functions within MATLAB. Motivated by the continued use of SPMS and the limitations of the currently available software, we have developed a new flexible analysis toolkit for the exploration of singleparticle mass spectrometer data (FATES). Any framework needs to make careful consideration of both memory and speed constraints imposed by the possible large size of SPMS data sets Given these constraints, the FATES toolkit (Sultana et al, 2017) was developed completely in the MATLAB environment, and an extensive manual was written and is provided in the Supplement. FATES is the first publicly available SPMS toolkit to allow creative, efficient script-based data mining along with GUI-based visual data exploration and calibration all within a single programming environment
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