Identify metabolites based on MS1 or MS/MS database
Source:R/tools4MetaboliteIdentification.R
identifyPeak.RdIdentify metabolites based on MS1 or MS/MS database.
![[Maturing]](figures/lifecycle-maturing.svg)
identifyPeak(
idx,
ms1.info,
ms2.info,
spectra.info,
spectra.data,
ppm.ms1match = 25,
ppm.ms2match = 30,
mz.ppm.thr = 400,
ms2.match.tol = 0.5,
rt.match.tol = 30,
ms1.match.weight = 0.25,
rt.match.weight = 0.25,
ms2.match.weight = 0.5,
total.score.tol = 0.5,
adduct.table,
candidate.num = 3,
fraction.weight = 0.3,
dp.forward.weight = 0.6,
dp.reverse.weight = 0.1,
...
)Arguments
- idx
idx
- ms1.info
ms1.info
- ms2.info
ms2.info
- spectra.info
spectra.info
- spectra.data
spectra.data
- ppm.ms1match
ppm.ms1match
- ppm.ms2match
ppm.ms2match
- mz.ppm.thr
Accurate mass tolerance for m/z error calculation.
- ms2.match.tol
MS2 match (MS2 similarity) tolerance.
- rt.match.tol
The weight for matched fragments.
- ms1.match.weight
Forward dot product weight.
- rt.match.weight
Reverse dot product weight.
- ms2.match.weight
RT match tolerance.
- total.score.tol
The polarity of data, "positive"or "negative".
- adduct.table
Collision energy. Please confirm the CE values in your database. Default is "all".
- candidate.num
"hilic" (HILIC column) or "rp" (reverse phase).
- fraction.weight
The weight of MS1 match for total score calculation.
- dp.forward.weight
The weight of RT match for total score calculation.
- dp.reverse.weight
The weight of MS2 match for total score calculation.
- ...
other parameters
Value
A metIdentifyClass object.