precursor m/z calculation

[IwanParf]

Dear pLink developers,
in the report tables there are two columns called Precursor_Mass and Peptide_Mass, which both contain the calculated mass of the precursor peptide (The numbers are actually not exactly the same!). It would be helpful if the Precursor_Mass column would show the precursor m/z. Most of the users probably don't care, but if one wants to use a custom downstream pipeline to e.g. extract the area under the curve of the precursor, one needs this information. Of course it is possible to calculate this from the peptide mass and the charge. However, max 2-3 digits are shown after the decimal separator, so there's some room for follow-up errors from these apparently rounded peptide masses.

Best regards,

Iwan

[01joy]

Dear Iwan,

Thanks for your advice. Actually, the Precursor_Mass is the experimental [MH+] of precursor, and the Peptide_Mass is the theoretical [MH+] of peptide (/~https://github.com/pFindStudio/pLink2/wiki/CSV-result). Therefore, the two numbers are not exactly the same. You can calculate the experimental m/z of precursor using the Precursor_Mass and the Charge.

Nevertheless, the numbers in Precursor_Mass and Peptide_Mass are shown in scientific notation, which is not very appropriate, I will make them in decimal format and keep more digits after the decimal separator.

-Zhenlin

[IwanParf]

Dear Zhenlin,
thank you very much for the clarification. Changing the format to decimal would help. Thank you for your effort!

Best,

Iwan