Dataset for the manuscript "Quantification strategies for two-dimensional liquid chromatography datasets using regions of interest and multivariate curve resolution approaches"

This dataset contains Common Data Format (.cdf) files generated from LC×LC–MS analyses of amino acid standards, blanks, and commercial samples, acquired to support multivariate data analysis (MSROI and MCR-ALS) and quantitative calibration. The files were converted from Waters .raw data using DataBridge (MassLynx®) and are directly compatible with MSroi tools for MATLAB. The dataset enables full reproducibility of the data processing workflow described in the associated study, including ROI extraction, data augmentation, normalization, and MCR-ALS with area-correlation constraints. Contents - Standards (calibration): Five concentration levels of an amino acid standards mixture (0.1–0.5 μmol mL⁻¹), prepared in AcN:H₂O (1:1). - Blanks: Solvent blanks acquired under identical LC×LC–MS conditions. - Samples: * Sample A: Aminoven 10% perfusion solution (three replicates), diluted to fall within the calibration range. * Sample B: Commercial amino acid supplement tablet extract (three replicates), prepared by acidic dissolution, filtration, and dilution. Analytical conditions Technique: Comprehensive two-dimensional liquid chromatography coupled to mass spectrometry (LC×LC–MS). 1st dimension: HILIC separation (BEH HILIC column). 2nd dimension: Reversed-phase separation (BEH Shield C18 column) with 1.5 min modulation. MS: Triple quadrupole with ESI in positive and negative modes, full scan m/z 80–400. Purpose of m/z range: To minimize solvent/background noise and focus on analytes of interest.