View source: R/additionalFunctions.R
searchIsotopesmsbatch | R Documentation |
This function uses annotation results of deisotoped data to search for isotopes in raw data.
searchIsotopesmsbatch( msbatch, label, adductsTable = LipidMS::adductsTable, ppm = 10, coelCutoff = 0.7 )
msbatch |
annotated msbatch. |
label |
isotope employed for the experiment. It can be "13C" or "D". |
adductsTable |
adducts table employed for lipids annotation. |
ppm |
mass error tolerance. |
coelCutoff |
coelution score threshold between isotopes. By default, 0.7. |
List with the isotopes for each compound in the results data frame.
M Isabel Alcoriza-Balaguer <maribel_alcoriza@iislafe.es>
## Not run: msbatch <- batchProcessing(metadata = "metadata.csv", polarity = "positive") msbatch <- alignmsbatch(msbatch) msbatch <- groupmsbatch(msbatch) msbatch <- annotatemsbatch(msbatch) searchIsotopesmsbatch(msbatch, label = "13C") ## End(Not run)
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