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Multiplexed Precursor Ion Scan (PIS) and Neutral Loss Scan (NLS) Triple Quadrupole Mass Spectrometry Methods Based Lipid Profiling and Quantitation

Data available for Waters Corporation

Data from multiple PIS/NLS can be imported into SimLipid software using either native file formats or standard formats. Users can model experimental designs in SimLipid by classifying data files according to biological/technical replicates. Identification of lipids based on target fatty acyls/head group fragment ions or their neutral losses is processed in batch mode.

SimLipid enables quantifying lipids corresponding to the peaks observed on the MS spectra. Quantification is done by normalizing the intensity values based on the observed intensity of a chosen internal standard. The program facilitates specification of endogenous/exogenous lipids as internal standards. To enable quantification of lipids from low resolution spectra, SimLipid corrects the intensities for isotopic overlaps. This facilitates accurate quantification of lipids from biological mixtures. The quantified data along with other information such as peak m/z, molecular formula, corrected, uncorrected and normalized intensities in different samples can be exported to a spreadsheet compatible .csv and .xls formats.

  • Process the MS data and model experimental design of experiments for facilitating comparative and quantitative analysis.
  • SimLipid master database contains additional 14 Deuterated lipid standards from "SPLASH™ Lipidomix® Mass Spec Standard" to facilitate validation of the identified lipids from the samples, and subsequent relative quantitation of the IDed lipid species.
  • Increased Coverage for the MPIS/NLS Experiments*: Users can now add lipid class specific target masses for precursor scan, neutral loss scan based lipidomics experiments. This functionality facilitates users to perform targeted lipidomics analysis covering multiple lipid classes by storing custom set masses in the database.
  • Automated data analysis protocol for Multiplexed Precursor Ion Scan (MPIS) and Neutral Loss Scan (NLS) based Shotgun Lipidomics QqQ workflow. Profiled lipids can be aligned across multiple scans and biological samples within an experiment based on short name (i.e., #C:#DB), similar fatty acyls (disregarding the position of Sn1, Sn2, Sn3 chains and position of double bonds) or common name/abbreviation.
  • Custom target masses for precursor ion scan (PIS) and neutral loss scan (NLS) based QqQ mass spectrometry lipidomics experiments can now be added or edited to target a specific lipid class or subclass.
  • For PIS/NLS based shotgun lipidomics workflows, a heatmap showing color coded percentage composition of all the lipid species identified for a target mass in a sample can now be generated with a click of a button.
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