Pushing the Limits of Quantification with Tofware Peak Fitting

Applications and limitations of constrained high-resolution peak fitting on low resolving power mass spectra from the ToF-ACSM

Timonen, H., Cubison, M., Aurela, M., Brus, D., Lihavainen, H., Hillamo, R., Canagaratna, M., Nekat, B., Weller, R., Worsnop, D., and Saarikoski, S.
Atmos. Meas. Tech., 2016, DOI:10.5194/amt-9-3263-2016

Quantification of prominent and/or isolated ions in a mass spectrum is a straightforward task, but what about analyte peaks with interfering signals? Researchers can use peak-fitting methods to deconvolve and quantify overlapping peaks, but it is difficult to make even qualitative statements about the confidence of the peak assignments. Using TOFWERK’s data-analysis package, Tofware, one can allocate signal to heavily overlapping peaks and analyze the sensitivity of the fitted parameters to perturbing influences such as the mass calibration and ion peak width.

In this recent publication, TOFWERK collaborated with the Finnish Meteorological Institute and others to perform a thorough investigation into the limits of the constrained peak-fitting technique employed in Tofware, using low-resolution data from an Aerodyne ToF-ACSM.

It is shown that Tofware can

  • Quickly and accurately determine the best peak model to use for constrained peak fitting
  • Accurately resolved peaks separated by as little as 0.2 FWHM
  • Maximize the information content that can be extracted from the measurements
  • Help avoid reporting erroneous results

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