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Metabolomics-MPC / NTAnnotationWorkflow

An R script for the annotation of small-molecule LC-MS data
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Predefined m/z tables for MS1 annotation #30

Open michaelwitting opened 2 years ago

michaelwitting commented 2 years ago

In some cases users might have already precalculated m/z tables, e.g. for substance ionizing with adducts not covered at the moment in MetaboCoreUtils or only measurable as in-source fragment. We should give the option for users to use also precalculated tables. What do you think @chufz ? I have already an idea how to implement this.

chufz commented 2 years ago

Yes, maybe have a second table also with specific RT and ppm windows for each suspect in that table?

michaelwitting commented 2 years ago

That might be a bit to complicated, since we have to construct the param object again and again. Dependent on the number of compounds that might influence the performance.

michaelwitting commented 2 years ago

My suggestion is to check if the read data contains mz instead of exact_mass. If yes, we would use the MzParam or MzRtParam, if no everything stays the same as now. I will try to implement this.