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Understanding how the calculation of adducts works #80

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szfilip opened this issue May 8, 2023 · 0 comments
Open

Understanding how the calculation of adducts works #80

szfilip opened this issue May 8, 2023 · 0 comments

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@szfilip
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szfilip commented May 8, 2023

Hello,

I am trying to get a better understanding of how the calculation of adducts works.

Here is an example of some features that were grouped I obtained:
1) First feature:
a ) Isotope: [82][M]2-
b) Adduct: None
c) mz = 296.8609 (593.7281 if charge corrected)
2) Second feature:
a) Isotope: [80][M]2-
b) Adduct: [M-H+Cl]2- 559.27 [M-2H]2- 595.247
c) mz = 296.6164 (593.2328 if charge corrected)

If I understand correctly, the masses in the adduct section are the expected masses of the compound if the adduct wasn't there. For example, for the second feature, the expected compound mass is either 559.27 or 595.247. However, this compound was grouped with the first feature that doesn't have an adduct and has a higher final mass (expected mass is 593.7281).
Based on this, shouldn't the adduct search work the other way around? For example, in the second feature, the algorithm should look for a mass of the Base compound (approx. 593) - Hydrogen + Chlorine, meaning mass = 627 (this would make the mz = 313.5, when corrected for charge 2). This way the expected compound mass is 593 without an adduct and 627 with an adduct. At the same time all of the features in the group would match based on the mz. Would that be the case?

I would appreciate your help regarding this issue.

Thank you!
Szymon

@szfilip szfilip changed the title U Understanding how the calculation of adducts works May 8, 2023
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