Description Usage Arguments Value Author(s) Examples
View source: R/matchSamples2DB.R
Compare experimental results to a database of pseudospectra. The result is a nested list, containing for every pseudospectrum in every sample either an index of a corresponding pattern in the DB (if a hit is found) or nothing (if no hit is found). Not meant to be called directly by the user.
matchSamples2DB(xset.msp, DB, settings, quick)
An object containing a list of pseudospectra.
The in-house database.
The settings, in the form of a list.
Logical. If TRUE, scaling of the pseudospectra (which is necessary for comparing to the database) will be done once using all masses in the pseudospectrum. This mode is routinely applied when comparing with a database of artefacts such as bleeding patterns or plasticizers. When comparing with a database of chemical standards, however, only peaks smaller than the molecular weight (+ 4, to allow for isotopes) should be taken into account in the scaling, and hence the scaling needs to be re-done for every comparison. This is _not_ so quick...
A list object, with one element for each experimental
sample. Every element again is a list with an entry for each
pseudospectrum from that sample: if the element is empty, there is no
match with the DB - a number points to the DB entry that gives a
hit. Elements can contain more than one number; these will be split
into one “best” annotation and “alternative” annotations
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## Example of settings data(FEMsettings) metaSetting(object = TSQXLS.GC, field= "match2DB")
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