Validation of the Regions of Interest Multivariate Curve Resolution (ROIMCR) procedure for untargeted LC-MS lipidomic analysis.

Untargeted liquid chromatography coupled to mass spectrometry (LC-MS) analysis generates massive amounts of information-rich mass data which presents storage and processing challenges. In this work, the validation of a recently proposed procedure for LC-MS data compression and processing is presented, using as example the analysis of lipid mixtures. This method consists of a preliminary selection of the Regions of Interest of the LC-MS data (MSROI) coupled to their throughout chemometric analysis by the Multivariate Curve Resolution Alternating Least Squares method (MCR-ALS). The proposed data selection procedure is based on the search of the most significant mass traces regions with high mass densities. This allows for a drastic reduction of the MS data size and of the computer storage requirements, without any significant loss neither of spectral resolution nor of accuracy on m/z measures. The combination of the MSROI data compression and MCR-ALS data analysis procedures in the new ROIMCR procedure has the main advantage of not requiring neither the chromatographic peak alignment nor the chromatographic peak shape modelling used in many other procedures as a pre-treatment step of the data analysis. The proposed ROIMCR procedure is tested in the analysis of the LC-MS experimental data coming from different lipid mixtures and of a melanoma cell line culture sample with satisfactory results. The proposed strategy is shown to be a general, fast, reliable and easy to use method for general untargeted LC-MS metabolic and lipidomic data analysis type of studies.

• Publication year

  2018

• Venue

  Analytica Chimica Acta

• Publication date

  2018-09-01

• Fields of study

  Medicine, Chemistry

• Identifiers
  DOI 10.1016/j.aca.2018.04.003PMID 29801610
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• ROIMCR produced satisfactory results on lipid mixtures and a melanoma cell line culture sample.

  Confidence 0.95

  박진우 (dztg5apj7m) extraction뀨 (7c402c1b98) reviewKiller Whale (322360f1c1) reviewAK (4715169a40) reviewB (s683577b42) review
• ROIMCR does not require chromatographic peak alignment or chromatographic peak shape modeling as preprocessing steps.

  Confidence 0.93

  박진우 (dztg5apj7m) extraction뀨 (7c402c1b98) reviewKiller Whale (322360f1c1) reviewAK (4715169a40) reviewB (s683577b42) review
• MSROI-based selection can drastically reduce LC-MS data size and storage requirements without significant loss of spectral resolution or m/z accuracy.

  Confidence 0.96

  박진우 (dztg5apj7m) extraction뀨 (7c402c1b98) reviewKiller Whale (322360f1c1) reviewAK (4715169a40) reviewB (s683577b42) review
• Combining MSROI data compression with MCR-ALS yields the ROIMCR workflow for untargeted LC-MS data analysis.

  Confidence 0.98

  박진우 (dztg5apj7m) extraction뀨 (7c402c1b98) reviewKiller Whale (322360f1c1) reviewAK (4715169a40) reviewB (s683577b42) review

• chromatographic peak alignment

  preprocessing step

  A preprocessing step that matches chromatographic peaks across samples before downstream analysis.

  Aliases: peak alignment

  박진우 (dztg5apj7m) extraction뀨 (7c402c1b98) reviewKiller Whale (322360f1c1) reviewAK (4715169a40) reviewB (s683577b42) review
• chromatographic peak shape modeling

  preprocessing step

  A preprocessing step that models chromatographic peak profiles before downstream analysis.

  Aliases: peak shape modeling

  박진우 (dztg5apj7m) extraction뀨 (7c402c1b98) reviewKiller Whale (322360f1c1) reviewAK (4715169a40) reviewB (s683577b42) review
• lc-ms data

  data, measurement

  Liquid chromatography coupled to mass spectrometry measurements used as the input data for the workflow.

  Aliases: LC-MS, liquid chromatography coupled to mass spectrometry

  박진우 (dztg5apj7m) extraction뀨 (7c402c1b98) reviewKiller Whale (322360f1c1) reviewAK (4715169a40) reviewB (s683577b42) review
• lipid mixtures

  sample, experimental material

  Experimental lipid-mixture samples used to test the LC-MS workflow.

  Aliases: lipid mixture samples

  박진우 (dztg5apj7m) extraction뀨 (7c402c1b98) reviewKiller Whale (322360f1c1) reviewAK (4715169a40) reviewB (s683577b42) review
• mcr-als

  method, chemometric method

  Multivariate Curve Resolution Alternating Least Squares, the chemometric method used to resolve LC-MS signals in the workflow.

  Aliases: Multivariate Curve Resolution Alternating Least Squares

  박진우 (dztg5apj7m) extraction뀨 (7c402c1b98) reviewKiller Whale (322360f1c1) reviewAK (4715169a40) reviewB (s683577b42) review
• melanoma cell line culture sample

  sample, biological material

  A cultured melanoma cell-line sample analyzed to evaluate the workflow on biological material.

  Aliases: melanoma cell culture sample

  박진우 (dztg5apj7m) extraction뀨 (7c402c1b98) reviewKiller Whale (322360f1c1) reviewAK (4715169a40) reviewB (s683577b42) review
• msroi data compression

  method, data reduction

  A data-reduction step that keeps only regions of interest from LC-MS mass traces with high mass density.

  Aliases: MSROI, regions of interest selection

  박진우 (dztg5apj7m) extraction뀨 (7c402c1b98) reviewKiller Whale (322360f1c1) reviewAK (4715169a40) reviewB (s683577b42) review
• m/z accuracy

  measurement property

  The precision of measured mass-to-charge values in the LC-MS output.

  Aliases: mass-to-charge accuracy

  박진우 (dztg5apj7m) extraction뀨 (7c402c1b98) reviewKiller Whale (322360f1c1) reviewAK (4715169a40) reviewB (s683577b42) review
• roimcr procedure

  method

  An LC-MS data-processing workflow that combines MSROI selection with MCR-ALS analysis.

  Aliases: ROIMCR

  박진우 (dztg5apj7m) extraction뀨 (7c402c1b98) reviewKiller Whale (322360f1c1) reviewAK (4715169a40) reviewB (s683577b42) review
• spectral resolution

  measurement property

  The ability of the LC-MS data to distinguish closely spaced mass spectral features.

  박진우 (dztg5apj7m) extraction뀨 (7c402c1b98) reviewKiller Whale (322360f1c1) reviewAK (4715169a40) reviewB (s683577b42) review

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