IDSL-IPA

Integrated Data Science Laboratory for Metabolomics and Exposomics (IDSL-ME)

Intrinsic Peak Analysis (IPA)

IDSL-IPA generates comprehensive and high-quality datasets from untargeted analysis of organic small molecules in a bio-specimen using a liquid chromatography high resolution mass spectrometry instrument. It is a suite of new algorithms covering EIC candidate generation, peak detection, peak property evaluation, mass-correction, RT correction across multiple batches and peak annotation. It has been optimized and tested for analysis of large sample sizes (>200) samples. In our benchmarking tests , IDSL.IPA outperforms other tools in terms of sensitivity and specificity for the detected peaks.

The software is a provided as a standard R package "IDSL.IPA".

Fakouri Baygi, S., Kumar, Y., & Barupal, D. K. (2022). IDSL.IPA Characterizes the Organic Chemical Space in Untargeted LC/HRMS Data Sets. Journal of proteome research, 10.1021/acs.jproteome.2c00120. Advance online publication. https://doi.org/10.1021/acs.jproteome.2c00120

( https://pubmed.ncbi.nlm.nih.gov/35579321/ )