A Metabolite Cross Alignment Tool for LC-MS based Comparative Metabolomics
Location:  Download

Download Resource:

  • MET-XAlign Software(Windows Beta version - last updated: 03/30/2015).Unzip the file onto a local drive, then click MET_XAign.exe to run the program.
  • Example Test Dataset (~527MB)
  • User Manual(Beta version)
  • Standard Mixture Dataset Presented in our paper with different ESI modes and different concentration level
  • File name ESI mode Concentration LevelDownload Link
    POS_STANDMIX_5NM_101(+)ESI 5NM Download
    POS_STANDMIX_5NM_201(+)ESI 5NM Download
    POS_STANDMIX_50NM_101(+)ESI 50NM Download
    POS_STANDMIX_50NM_201(+)ESI 50NM Download
    NEG_STANDMIX_5NM_101(-)ESI 5NM Download
    NEG_STANDMIX_5NM_201(-)ESI 5NM Download
    NEG_STANDMIX_50NM_101(-)ESI 50NM Download
    NEG_STANDMIX_50NM_201(-)ESI 50NM Download
  • Comparison results of the above dataset by our compound based alignment method ( according to the deduced compound molecular amss and estimated compound retention time)throughMET-COFEA+MET-XAlign and chromatographic peak based alignment method throughMZmine+RANSAC. MET-COFEA+MET-XAlign can align the 4 (+)ESI files, 4 (-)ESI files, and all of the 8 files. However MZmine+RANSAC conceptually only can align 4 (+)ESI files or 4 (-)ESI files.
  • A real application of MET-COFEA+MET-XAlign in comparative metabolomics study for medicago truncatula Leaf, Root and Leaf+Root at different ecotypes.