end{aligned} (8)This is the two-sided probability that a mass deviation larger than the observed relative mass deviation of peak m v) will occur by chance.
The vibration process of imperfect BVG resonator and the quantitative relationship between mass deviation and the two factors above are studied using FEM simulation.
A spectral library containing all structures and spectra used to train CSI FingerId was created and searched with a 10 ppm precursor mass deviation.
If not stated explicitly, the datasets were processed with a relative and absolute fragment mass deviation of 5 ppm and 0.001 Da, respectively.
The candidate sets from Gerlich and Neumann [19] were used as input for MetFrag2.2 and processed with consistent settings: relative mass deviation of 10 ppm and absolute mass deviation of 0 Da, i.e. no absolute error, for a direct comparison with MetFrag2010.
In this simulation study, "deviations" from user-defined targets are simplified into two associated rules (a) average farm herbage mass deviation to adjust herbage allowance, and (b) target animal live weight deviation, associated to SMF1.
The mass deviation could be explained by a modification of the N-terminus of the protein such as pyroglutamylation (−17 Da) in combination with the experimental error of measurement, however more information was required.
For both datasets, we filter out compounds: for example, we discard compounds where no sufficient information is available in the database, compounds where the parent peak has large mass deviation, and large compounds.
Additive relative and absolute mass deviation values are used to perform the MS/MS peak matching and can be adjusted according to the instrument type used for MS/MS spectra acquisition.
Fig. 1 Number of molecular formulas that match the mass of some precursor peak in the Agilent and GNPS dataset, using the maximum of 10 ppm and 2 mDa as allowed mass deviation.
Accepted parent ion mass deviation was 0.5 Da; accepted fragment ion mass deviation was 0.7 Da.
