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An accuracy of ≤2 ppm is achieved by internal mass calibration using lock mass functionality; using external mass calibration, an accuracy of ≤3 ppm is routinely obtained.
The instrument performed autotuning for mass calibration using FC43 (perfluorotributylamine) and a 4-point calibration using a quality control mixture of 30 known metabolites before starting analysis sequences.
Lock mass calibration using a background ion from the air (m/z 445.12003) was applied.
Finally, we performed internal mass calibration using an endogenous peak at 15,841 Da that appears in all the selected spectra.
Mass spectral analyses were carried out on a Waters QToF Premier equipped with a standard ESI source and lock mass calibration using [Glu]-fibrinopeptide B (200 fmol/μL).
Automatic internal mass calibration using an HPC quadratic algorithm and identification of compounds was achieved using Compass DataAnalysis (version 4.0 SP1).
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Mass calibration used an internal lock mass (protonated (Si(CH3 2O))6; m/z 445.120029) and mass accuracy of peptide measurements was within 5 p.p.m.
Post-acquisition internal mass calibration used sodium formate clusters with the sodium formate delivered by a syringe pump at the start of each chromatographic analysis.
Mass accuracy was improved by applying internal calibration using the 'lock mass' feature of the Orbitrap mass spectrometer.
Accurate masses were corrected by calibration using sodium trifloroacetate (CF3CO2Na) clusters.
This performed sample-specific mass re-calibration using predefined sets of internal standards and the removal of commonly present contaminant ions (often associated with plasticizers) with help of predefined rejection lists and mass defect filters.
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