LipidMS (version 1.1.0)

crossTables: Cross the original MS1 peaklist with the annotation results

Description

Cross the original MS1 peaklist with the annotation results.

Usage

crossTables(MS1, results, ppm = 10, rttol = 10, dbs)

Arguments

MS1

data frame cointaining all peaks from the full MS function. It must have three columns: m.z, RT (in seconds) and int (intensity).

results

data frame. Output of identification functions.

ppm

mass tolerance in ppm.

rttol

rt tolerance to match peaks in seconds.

dbs

list of data bases required for annotation. By default, dbs contains the required data frames based on the default fragmentation rules. If these rules are modified, dbs may need to be supplied. See createLipidDB and assignDB.

Value

Data frame with 6 columns: m.z, RT, int, LipidMS_id, adduct and confidence level for the annotation. When multiple IDs are proposed for the same feature, they are sorted based on the annotation level.

Examples

# NOT RUN {
library(LipidMSdata)
results <- idNEG(MS1 = MS1_neg, MSMS1 = MSMS1_neg, MSMS2 = MSMS2_neg)
crossTables(MS1_neg$peaklist, results = results$results,
ppm = 10, rttol = 10)
# }
# NOT RUN {
# }