ElemCor: accurate data analysis and enrichment calculation for high-resolution LC-MS stable isotope labeling...

Area of Science:

• Biotechnology
• Physiology
• Metabolomics

Background:

• Intracellular metabolism is crucial in biotechnology and physiology.
• Stable isotope labeling experiments and mass spectrometry are key for evaluating metabolic rates.
• Accurate labeling patterns require correction for natural isotopes and impurities.

Purpose of the Study:

• To introduce ElemCor, a software tool for resolution-dependent correction of mass spectrometry data from isotopic labeling experiments.
• To address the need for accurate labeling pattern determination by accounting for natural abundance and isotopic impurity.

Main Methods:

• ElemCor utilizes Mass Difference Theory (MDT) and Unlabeled Samples (ULS) for data correction.
• MDT relies on chemical formulae, while ULS requires measurements from unlabeled samples.
• Both methods are validated for their accuracy and comprehensiveness compared to existing approaches.

Main Results:

• ElemCor provides resolution-dependent correction, improving accuracy and comprehensiveness.
• Validation using simulated and experimental data (Saccharomyces cerevisiae) demonstrates the software's effectiveness.
• The software tool is publicly available at https://github.com/4dsoftware/elemcor.

Conclusions:

• ElemCor offers two methods (MDT and ULS) for correcting LC-MS data in isotopic labeling studies.
• MDT is recommended for cost-effective analysis of low-mass compounds.
• ULS is suggested for high-mass compounds where spectral inaccuracy can be managed with unlabeled standards.