mQTL (version 1.0)

align_mQTL: Peak alignement and normalisation of metabolomic data

Description

Recursive Segment-Wise Peak Alignment (RSPA) for accounting peak position variation across metabolomic data

Usage

align_mQTL(datafile, outdat)

Arguments

datafile

raw spectra

outdat

aligned spectra

Value

It returns aligned data.

Details

The algorithm is based on the following workflow:

1. Quotient probabilistic normalisation of metabolomic data.

2. Automatic selection of a reference spectrum.

3. Segmentate a reference spectrum.

4. Then for each test spectrum:

   • segmentate a test spectrum.

   • match test and reference segments.

   • align a test spectrum.

References

Veselkov,K. et al (2009) Recursive Segment-Wise Peak Alignment of Biological 1H NMR Spectra for Improved Metabolic Biomarker Recovery, Anal. Chem., 81(1), 56-66.

See Also

alignSp, attachSegments, matchSegments, segmentateSp,format_mQTL, format_mQTL

Examples

# NOT RUN {
  
# }
# NOT RUN {
## Align metabolomic data profiles

  cleandat<-"CleanMetaboFile.dat" ## Metabolomic data file in csvs format
  aligdat<-"AlignData.dat" ## Aligned metabolomic profiles in csvs format

  align_mQTL(cleandat,aligdat)
# }