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The mass accuracy was adjusted by internal calibration using endogenous sodium formate clusters in both ESI+ and ESI− with Bruker's data analysis software.
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Mass accuracy was improved by applying internal calibration using the 'lock mass' feature of the Orbitrap mass spectrometer.
Spectra were collected from 300 shots per spectrum over m/z range 600 to 3000 and calibrated by two point internal calibration using Trypsin auto-digestion peaks (m/z 842.5099, 2211.1046).
The PHB content of the injected samples was determined by internal standard calibration using standard PHB (Sigma) with diphenyl ether: chloroform of ratio 1 9 as internal standard.
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.
All PFCAs, FTCAs, FTUCAs, and phase II metabolites were quantified by internal calibration.
Internal variation was checked by daily calibration using a phantom, and the measurements from the ambulant instrument were validated against a stationary hospital-based instrument (Jarup et al. 1998).
Two approaches for the quantification were applied: an external calibration, for determining the GC MS calibration curves by means of standard reference solutions and an internal calibration by using perdeuterated standards.
Calibration was initially performed by external calibration using the Bruker Peptide Standards.
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.
Internal variation was checked regularly with an everyday calibration using a phantom.
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