Model Based Determination of Detection Limits for Proton Transfer Reaction Mass Spectrometer

Proton Transfer Reaction Mass Spectrometry (PTR-MS) is a chemical ionization mass spectrometric technique which allows to measure trace gases as, for example, in exhaled human breath. The quantification of compounds at low concentrations is desirable for medical diagnostics. Typically, an increase of measuring accuracy can be achieved if the duration of the measuring process is extended. For real time measurements the time windows for measurement are relatively short, in order to get a good time resolution (e.g. with breath-to-breath resolution during exercise on a stationary bicycle). Determination of statistical detection limits is typically based on calibration measurements, but this approach is limited, especially for very low concentrations. To overcome this problem, a calculation of limit of quantification (LOQ) and limit of detection (LOD), respectively, based on a theoretical model of the measurement process is outlined.