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For illustration, the two dimensions involving mass defect characteristics are represented by one only.
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In combination with its large mass defect, the characteristic isotope pattern makes detection of labeled peptides in mass spectra rather straightforward.
Duration of complains and body mass index (BMI) did not correlate with defect characteristics or OCD grading.
The numerical difference between the actual measured mass of an isotope and A is called either the mass excess or the mass defect (symbol Δ).
Furthermore, Δm/z restrains feasible differences in the mass defect of adjacent series peaks, denoted Δm.
13321_2017_197_MOESM2_ESM.docx Additional file 2. Mass defect rounding issue and computational acceleration.
Mass defect of all endogenous and food-derived metabolites in the human metabolome database.
13321_2017_197_MOESM1_ESM.docx Additional file 1. Definition of bounds for mass defect differences.
We next applied the mass defect filter to all features detected in plasma (2227 in positive mode, 1742 in negative mode) to determine the percentage of features in the complete dataset with mass defects corresponding to salt clusters.
Furthermore, one must account for the rounding involved in the calculation of mass defects: any Δm along a series leading to mass defect values above 0.5 consequently wrap them to Δm − 1, whereas values below −0.5 convert to Δm + 1.
The first factor γ min is determined by the ratio of mass defect to atomic mass of 79Br, the second factor γ max by the ratio for 1H.
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