mrbin (version 1.9.1)

PQNScaling: A function for PQN scaling.

Description

This function performs PQN scaling. To further exclude unreliable noise, only the most intense signals are used. For 1H and 1H-13C HSQC spectra, most of the sugar regions can be excluded to avoid a dominating effect of the multiple glucose signals.

Usage

PQNScaling(
  NMRdata,
  ignoreGlucose = "Yes",
  dimension = "1D",
  ppmNames = "borders",
  sugarArea = c(5.4, 3.35, 72, 100),
  minimumFeatures = 40,
  showHist = FALSE,
  verbose = TRUE,
  errorsAsWarnings = FALSE
)

Value

An invisible matrix or mrbin object containing scaled NMR data.

Arguments

NMRdata

A matrix containing NMR data or an mrbin object. Columns=frequencies,rows=samples

ignoreGlucose

A character value ("Yes" or "No")

dimension

A character value ("1D" or "2D")

ppmNames

A character value ("borders" or "mean")

sugarArea

A numeric vector defining the the borders of glucose area

minimumFeatures

A numeric value defining minimum feature number used

showHist

A logical value, default is FALSE

verbose

Should a summary be printed?

errorsAsWarnings

If TRUE, errors will be turned into warnings. Should be used with care, as errors indicate undocumented changes to the data.

Examples

results<-mrbin(silent=TRUE,setDefault=TRUE,parameters=list(dimension="1D",
                    binwidth1D=0.05,PQNScaling="No",PCA="No",tryParallel=TRUE,logTrafo="No",
                    NMRfolders=c(system.file("extdata/1/10/pdata/10",package="mrbin"),
                                system.file("extdata/2/10/pdata/10",package="mrbin"),
                                system.file("extdata/3/10/pdata/10",package="mrbin"))))
results<-PQNScaling(results)