Peakfitter — an integrated Excel-based Visual Basic program for processing multiple skewed and shifting Gaussian-like spectral peaks simultaneously: application to radio frequency glow discharge ion trap mass spectrometry

Abstract

This article is an electronic publication in Spectrochimica Acta Electronica (SAE), a section of Spectrochimica Acta Part B (SAB). The hardcopy text is accompanied by an electronic archive, stored on the SAE homepage at (http://www.elsevier.nl/locate/sabe). The archive contains program and data files. The main article discusses the scientific spectroscopic and instrumental aspects of the subject and explains the purpose of the program and data files. The work deals with a Microsoft Excel Visual Basic program, Peakfitter, which can process multiple Gaussian-shaped spectral peaks quickly and easily. The program employs Microsoft Excel Solver to process any Gaussian-like spectra that can be opened in Microsoft Excel 97. Up to three peaks in one to 225 spectra, each containing up to 2000 data points can be processed per data file to give background corrected peak areas for both raw data and its associated fit data as calculated by the trapezoidal method or by simple successive addition of channel intensities across each peak. Concurrently output also includes fit peak heights for Gaussian-shaped spectral peaks. Use of other statistical distributions such as the Lorentzian model requires only slight modification to a template file. Hence, Peakfitter was actually written as two application programs, ‘Gaussfitter’ and ‘Lorenfitter’ to accommodate spectra of Gaussian or Lorentzian character, respectively. Written initially to process data from a radio frequency glow discharge ion trap mass spectrometer (rf-GD/ITMS), the program is useful for processing sequentially acquired spectra, which have a limited number of data points across each peak. The user may examine and manipulate program variables in cases where the raw data is skewed with respect to the fit data. An assessment of Peakfitter is given using rf-GD/ITMS elemental analysis and ion–molecule reaction data. Peakfitter’s (i.e. ‘Gaussfitter’s) utility in processing rf-GD/ITMS spectra is characterized by a slight enhancement in signal-to-noise ratio for fit data and (possibly more importantly) the ability to reliably process multiple peaks simultaneously. For the rf-GD/ITMS data, peak area calculation by simple summation of raw data channel intensities proved more useful than other combinations of calculating peak area (i.e. trapezoidal method applied to either fit or raw data or summation method applied to fit data).