retentionTimeCalibration: Title Use internal standard retention to cailbrate retention...

In zhengfj1994/MetEx: Targeted extraction from untargeted metabolomics dataset by using metabolomics database

Title Use internal standard retention to cailbrate retention time of metabolites in database.

Description

Title Use internal standard retention to cailbrate retention time of metabolites in database.

Usage

retentionTimeCalibration(is.tR.file, database.df)

Arguments

is.tR.file,	the txt file of IS retention times in database and experimental.
database.df,	the imported database dataframe.

Value

calibrated.RT.db

References

Huan, T. et al. DnsID in MyCompoundID for rapid identification of dansylated amine- and phenol-containing metabolites in LC-MS-based metabolomics. Anal. Chem. 87, 9838-9845 (2015).

Examples

load(system.file("extdata/testData", "dbDataTest.rda", package = "MetEx"))
calibrated.RT.db <- retentionTimeCalibration(is.tR.file =
                    system.file("extdata/trCalibration",
                    "IS-for-tR-calibration.xlsx", package = "MetEx"),
                    database.df = dbDataTest)

zhengfj1994/MetEx documentation built on Nov. 19, 2023, 1:34 p.m.