Exact(6)
Furthermore, Δm/z restrains feasible differences in the mass defect of adjacent series peaks, denoted Δm.
Mass defect of all endogenous and food-derived metabolites in the human metabolome database.
To evaluate the occurrence of high mass defect compounds in human metabolism, the mass defect of all endogenous or food-derived metabolites in the human metabolome database (hmdb) [6] were plotted by m/z (Fig. 2; Additional file 2: Table S2).
The large mass defect of halogens may be used for the preparation of internal standards for quantitative proteomics [ 156].
The exact mass shift is the deviation of the atomic masses from the nominal values, for example, the exact mass of hydrogen is 1.007825, therefore the mass defect of hydrogen is +0.007825 Da = + 7.825 mDa (Table 3).
In addition to the overall mass increase upon labeling, the elemental composition of the labeling group may introduce a shift in the mass defect of the peptide or protein, which is on average +0.00055 amu per amu for protein-derived peptides.
Similar(54)
For any monoisotopic chemical unit that could constitute a mass difference Δm/z, bounds γ min and γ max for minimum and maximum differences in Δm between a series peak p j,k and another peak p j+1,k can be determined by the mass defects of the isotopes of lowest mass for each of the elements contained in a unit.
Because of the different mass defects of the elements, the masses of the isotope peaks of the lower mass component may not be exactly the same as those of the higher mass component they overlap with, resulting in a broadening of the signal in the mass domain, especially evident at low resolutions (Fig. 3).
If we consider that current TOF-based mass analyzers can routinely measure within an absolute mass error of ±1 mDa or mostly even better, the relatively high differences in mass defects of individual atoms (Table 3) and subsequently also metabolites (Tables 1 and 2) can be applied in metabolite identification.
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.
Labels with many hydrogen atoms cause an additional positive mass defect, whereas incorporation of heavier elements, including chlorine, bromine, and iodine, leads to an increasingly large negative mass defect (Table 2).
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