Current peak detection mass tolerance (PDMT) for EIC construction is in ppm unit, in which peak width in m/z is linearly related to m/z. This should provide accurate quantification for Q-TOF data. However, may not be a perfect way for the Orbitrap or FTICR dataset.
Take the Orbitrap dataset with reference mz=200 Da, mass resolving power=70,000, mass accuracy<1ppm as an example, the PDMT in Da can be calculated by: PDMT_Da=4.2897∙10^(-7)∙(m/z)^1.5+1∙(m/z)∙10^(-6). In this equation, the PDMT in Da increases proportionally to (m/z)^1.5, thus not linearly to m/z.
Detailed equations and implementation can be accessed in X. Feng, W. Zhang, F. Kuipers, I. Kema, A. Barcaru, P. Horvatovich, Dynamic binning peak detection and assessment of various lipidomics liquid chromatography-mass spectrometry pre-processing platforms, Anal. Chim. Acta. 1173 (2021) 338674.
Current peak detection mass tolerance (PDMT) for EIC construction is in ppm unit, in which peak width in m/z is linearly related to m/z. This should provide accurate quantification for Q-TOF data. However, may not be a perfect way for the Orbitrap or FTICR dataset.
Take the Orbitrap dataset with reference mz=200 Da, mass resolving power=70,000, mass accuracy<1ppm as an example, the PDMT in Da can be calculated by:
PDMT_Da=4.2897∙10^(-7)∙(m/z)^1.5+1∙(m/z)∙10^(-6).In this equation, the PDMT in Da increases proportionally to (m/z)^1.5, thus not linearly to m/z.Detailed equations and implementation can be accessed in
X. Feng, W. Zhang, F. Kuipers, I. Kema, A. Barcaru, P. Horvatovich, Dynamic binning peak detection and assessment of various lipidomics liquid chromatography-mass spectrometry pre-processing platforms, Anal. Chim. Acta. 1173 (2021) 338674.