Pseudo-enhanced peak efficiency in LC-HRMS1 using a mathematical chisel - Figures

Release Note – Supporting Data and Figures

Publication:
Pseudo-enhanced peak efficiency in LC-HRMS¹ using a mathematical chisel

Author:
Guillaume Laurent Erny

Affiliations:

• Associate Laboratory i4HB – Institute for Health and Bioeconomy, University Institute of Health Sciences – CESPU, 4585-116 Gandra, Portugal

• UCIBIO – Applied Molecular Biosciences Unit, Translational Toxicology Research Laboratory, University Institute of Health Sciences (1H-TOXRUN, IUCS-CESPU), 4585-116 Gandra, Portugal

Overview

This release provides all supporting datasets and figures for the publication. Materials are organized in zip archives. After downloading, unzip each folder to access the content.

• TIFF files can be opened with standard software such as Windows Photo Viewer.

• FIG files require MATLAB for interactive exploration and zoom.

Description of Zip Folders

Targeted analysis.zip

• Contains 836 TIFF figures representing targeted analysis of the Bd1 dataset.

• Each file corresponds to a compound listed in Supplementary Figure S5 of Li et al. (2018, Analytica Chimica Acta).

• File naming: Figure #X.tiff, where X is the compound number.

• Each figure displays four panels with extracted ion profiles (XIP):

  • Original, d_2^1(LC-HRMS¹), d_2^5(LC-HRMS¹), and d_2^10(LC-HRMS¹).

  • Both before and after Gaussian filter smoothing.

Background ions analysis.zip

• Contains 37 TIFF figures (two panels each):

  • Top: XIP (R = 50,000) from original dataset.

  • Bottom: XIP from d_2^10(LC-HRMS¹).

• Two ions are excluded (m/z = 288.2900, Figure #25; m/z = 513.2731, Figure #27) due to chromatographic peaks.

• Includes the MATLAB script: rmvBckgIons.m for background ion detection.

Untargeted analysis.zip

• Contains results of untargeted analysis of the Bd1 dataset.

• Includes:

  • d(TIF).fig and d(TIF).tiff: Base peak profiles (BPP) with peak picking in d_2^10(LC-HRMS¹).

  • All_ions.xlsx: Comprehensive ion list (S/N > 3).

  • Individual TIFF and FIGs for each detected BPP peak (numbered by retention time).

• Each peak figure presents:

  • BPP with peak and limits

  • Corresponding MS spectrum in d_2^10(LC-HRMS¹)

  • XIP of the base peak ion in both original and d_2^10(LC-HRMS¹)

  • Principal ions grouped by isotopologue (S/N > 10)

EBC Untargeted Analysis.zip

• Contains background ion and untargeted analyses for the EBC dataset.