wrong m/z values #1
Description
Hi,
I happened to see your standard lists, and I found that you calculated m/z values are wrong. You forget to consider the mass of electron. This could affect your database matching, particularly for small mass metabolites.
For instance, the calculated m/z of L-Alanine [M+H]+ should be 90.054955, but your calculated one is 90.055504. The mass accuracy is -6.09 ppm. You could potentially miss this metabolite if you use 5 ppm mass accuracy window during DB matching.
Dong