5 Actual Performance
Adriano Rutz
2023-08-29
Source:vignettes/V-actual-performance.Rmd
V-actual-performance.RmdThis vignette simply shows the actual performance of TIMA.
The benchmarking dataset was built using https://zenodo.org/record/5186176.
It contained positive and negative MS2 spectra of multiple ion species ([M+H]+, [M+Na]+, [M+NH4]+, …) coming from different mass spectrometers.
In positive mode, It was filtered to 22,251 spectra, representing 12,482 2D structures. Of those, only 16,136 spectra (72.5%) corresponded to structures present in the library we used to annotate.
In negative mode, It was filtered to 7,472 spectra, representing 6,587 2D structures. Of those, only 5,025 spectra (67.4%) corresponded to structures present in the library we used to annotate.
