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qcxms / PlotMS

Plot program for QCxMS spectrum plotting
GNU Lesser General Public License v3.0
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export accurate isotopic masses [improvement] #3

Closed tobigithub closed 2 years ago

tobigithub commented 2 years ago

Hi, this is for version PlotMS 5.1 I am keeping this as a placeholder, just to collect some literature and information. Maybe can be merged from our former developments.

It is important to export accurate masses, because most modern mass spectrometers record accurate masses. Also many advanced instruments are high-resolution instruments, it is important to collect the accurate isotopic masses and export them. In terms of accuracy it would be worthwhile to observe six decimal places (which is already done in 5.1).

All isotopic masses and abundances are recorded here: N. E. Holden et al.: IUPAC Periodic Table of the Elements and Isotopes (IPTEI) https://iupac.org/wp-content/uploads/2015/02/IPTEI_postprint_20190301.pdf Tobias

JayTheDog commented 2 years ago

With the new update #8 , PlotMS version 6.0 and higher provide exact masses for the calculated spectra.