Specifying Ion Mass#
Term |
Intended Use |
|---|---|
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Generic term for the mass of the molecule being measured. Avoid using in |
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The mass of the molecule plus the mass of the charge carrier(s), calculated from the molecular formula. For clarity, use |
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The monoisotopic mass of the molecule plus that of the charge carrier(s), calculated from the molecular formula. Should be used in the Analyte section. |
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The average mass of the molecule plus that of the charge carrier(s), calculated from the molecular formula. Should be used in the Analyte section. |
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The mass of the neutral molecule without the charge carrier(s), calculated from the molecular formula. For clarity, use |
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The monoisotopic mass of the neutral molecule without the charge carrier(s), calculated from the molecular formula. Should be used in the Analyte section. |
|
The average mass of the neutral molecule without the charge carrier(s), calculated from the molecular formula. Should be used in the Analyte section. |
Molecular Mass#
The molecular mass term is a generic term used to describe the mass of a molecule in Da. While in typical use it refers to the average mass based on the natural isotope abundances, the term is too vague to be used in the context of MS. Its use in mzSpecLib is discouraged in favor of the more explicit term theroetical neutral average mass.
Adduct Ion Mass#
The adduct ion mass term refers to the mass of the adduct ion which fragments to yield that library spectrum. The mass should include both the neutral analyte and the charge-carrying moeity. However, it does not specify whether it is the monoisotopic mass or the average mass. For clarity, adduct ion monoisotopic mass and adduct ion average mass should be used instead.
Adduct Ion Monoisotoptic Mass#
The adduct ion monoisotopic mass term refers to the monoisotopic mass of the adduct ion which fragments to yield that library spectrum. The mass should include both the neutral analyte and the charge-carrying moeity. This value should be calculated from summing the monoisotopic masses of the constituent atoms/ions, and as such, should be listed under the Analyte section.
Adduct Ion Average Mass#
The adduct ion average mass term refers to the average mass of the adduct ion which fragments to yield that library spectrum. The mass should include both the neutral analyte and the charge-carrying moeity. This value should be calculated from summing the average masses of the constituent atoms/ions, and as such, should be listed under the Analyte section.
Theoretical Neutral Mass#
The theoretical neutral mass term refers to the mass of the neutral analyte. It does not include the charge-carrying moeity. However, it does not specify whether it is the monoisotopic mass or the average mass. For clarity, theoretical neutral monoisotopic mass and theoretical neutral average mass should be used instead.
Theoretical Neutral Monoisotopic Mass#
The theoretical neutral monoisotopic mass term refers to the monoisotopic mass of the neutral analyte. It does not include the charge-carrying moeity. This value should be calculated from summing the monoisotopic masses of the constituent atoms, and as such, should be listed under the Analyte section.
Theoretical Neutral Average Mass#
The theoretical neutral average mass term refers to the average mass of the neutral analyte. It does not include the charge-carrying moeity. This value should be calculated from summing the average masses of the constituent atoms, and as such, should be listed under the Analyte section.