tobigithub
commented
3 years ago Paper related to difference in accurate masses and including references to older papers
https://link.springer.com/article/10.1007/s13361-011-0326-2
References are mentioned in the section here that for all the associated tools contain the relevant papers.
(IsoPro [20], Mercury [15], Emass [16], NeutronCluster [18], and IsoDalton [21])
https://doi.org/10.1021%2Fac951158i
https://doi.org/10.1016%2Fj.jasms.2005.12.001
https://doi.org/10.1016%2Fj.jasms.2008.10.007
JayTheDog
Hi, I found in my research that normalizing to 100 will slightly decrease the similarity score: https://github.com/qcxms/PlotMS/blob/a2b228454c7be69f9f13943d2a4d1c93348affe9/PlotMS_v5.2.f90#L599
Because usually, the reference spectra (NIST for example) are normalized to 1000, and the Fortran function int() will abort the numbers that are less than 1 when you normalize them to 100. This will cause a problem when comparing with ref. We are missing peaks that are less than 10 on a 1000 scale. Sometimes they are isotopic peaks or even molecular ions.
A very small detail, but I always use 1000 in my simulation.
Best, Shunyang