Evaluation of the uncertainty of molecular mass measurement by electrospray ionization mass spectrometry

Abstract

Electrospray ionization (ES) is a novel method used in mass spectrometry (MS) for producing gas-phase ions from substances in solutions. Common practices for molecular mass estimation from ES spectra summarize the spectrum as a single peak giving no estimate of uncertainty or treat each peak as an independent molecular mass measurement. ES-MS data analysis showed that each peak in an ES spectrum does not always provide an independent measure of molecular mass. Underestimation of measurement uncertainty is a possible result. An elementary time series method, the Yule-Walker equations, was applied to molecular mass estimation from ES data.

Keywords:

• Electrospray mass spectrometry
• Mass measurement uncertainty
• Autocorrelation
• Durbin-Watson test
• Time-series data
• Yule-Walker equations