scholarly journals LipidQuant 1.0: automated data processing in lipid class separation—mass spectrometry quantitative workflows

2021 ◽  
Author(s):  
Denise Wolrab ◽  
Eva Cífková ◽  
Pavel Čáň ◽  
Miroslav Lísa ◽  
Ondřej Peterka ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Data Processing ◽  
Lipid Class ◽  
High Resolution Mass Spectrometry ◽  
Supplementary Information ◽  
Serum Samples ◽  
Class Separation ◽  
Automated Data Processing ◽  
Lipid Class Separation ◽  
The Individual

Abstract Summary We present the LipidQuant 1.0 tool for automated data processing workflows in lipidomic quantitation based on lipid class separation coupled with high-resolution mass spectrometry. Lipid class separation workflows, such as hydrophilic interaction liquid chromatography or supercritical fluid chromatography, should be preferred in lipidomic quantitation due to the coionization of lipid class internal standards with analytes from the same class. The individual steps in the LipidQuant workflow are explained, including lipid identification, quantitation, isotopic correction, and reporting results. We show the application of LipidQuant data processing to a small cohort of human serum samples. Availability and implementation The LipidQuant 1.0 is freely available at Zenodo https://doi.org/10.5281/zenodo.5151201 and https://holcapek.upce.cz/lipidquant.php. Supplementary information Supplementary data are available at Bioinformatics online.

scholarly journals Application of Lipid Class Ratios for Sample Stability Monitoring—Evaluation of Murine Tissue Homogenates and SDS as a Stabilizer

Metabolites ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 277
Author(s):  
Sabrina Krautbauer ◽  
Raquel Blazquez ◽  
Gerhard Liebisch ◽  
Marcus Hoering ◽  
Philip Neubert ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Lipid Class ◽  
High Resolution Mass Spectrometry ◽  
Lipolytic Activity ◽  
Sodium Dodecyl ◽  
Lipid Profiles ◽  
Lipolytic Action ◽  
Sample Stability ◽  
Tissue Homogenates ◽  
The Stability

Lipids are a ubiquitous class of structurally complex molecules involved in various biological processes. In the fast-growing field of lipidomics, preanalytical issues are frequently neglected. Here, we investigated the stability of lipid profiles of murine liver, brain, lung, heart, and spleen homogenates by quantitative flow injection analysis using tandem mass spectrometry and high-resolution mass spectrometry. Storage of tissue homogenates at room temperature showed substantial alterations of the lipid profiles reflecting lipolytic action. Therefore, ratios of ceramide to sphingomyelin, lysophosphatidylethanolamine to phosphatidylethanolamine, lysophosphatidylcholine to phosphatidylcholine, and diglyceride to triglyceride were applied to monitor sample stability and the effect of sodium dodecyl sulfate (SDS) as a potential stabilizing agent. The addition of SDS led to a concentration-dependent stabilization of lipid profiles in liver, brain, and heart homogenates, while in lung and spleen homogenates, in particular, the lysophosphatidylethanolamine to phosphatidylethanolamine ratio increased upon addition of SDS. In conclusion, we demonstrated that lipid class ratios reflecting lipolytic activity could be applied to evaluate both the stability of samples and the influence of stabilizers.

Automated Data Processing and Quantification in Polymer Mass Spectrometry

2012 ◽  
pp. 237-280 ◽  
Author(s):  
Till Gruendling ◽  
William E. Wallace ◽  
Christopher Barner-Kowollik ◽  
Charles M. Guttman ◽  
Anthony J. Kearsly
Keyword(s):  
Mass Spectrometry ◽  
Data Processing ◽  
Automated Data Processing

scholarly journals Non-targeted screening workflows for gas chromatography–high-resolution mass spectrometry analysis and identification of biomagnifying contaminants in biota samples

2020 ◽  
Author(s):  
Andriy Rebryk ◽  
Peter Haglund
Keyword(s):  
Mass Spectrometry ◽  
Gas Chromatography ◽  
High Resolution ◽  
Data Processing ◽  
High Resolution Mass Spectrometry ◽  
Mass Spectrometry Analysis ◽  
Spectrometry Analysis ◽  
High Resolution Mass ◽  
Diphenyl Ethers ◽  
Resolution Mass

Abstract The health of key species in the Baltic region has been impaired by exposure to anthropogenic hazardous substances (AHSs), which accumulate in organisms and are transferred through food chains. There is, thus, a need for comprehensive characterization of the occurrence and accumulation of AHSs in the ecosystem. In this study, we use a non-target screening (NTS) approach for this purpose. A major challenge in NTS of biological samples is the removal of matrix components such as lipids that may interfere with the detection and identification of compounds of interest. Here, we combine gel permeation chromatography with Florisil® column fractionation to achieve sufficient lipid removal for gas chromatography–high-resolution mass spectrometry analysis using electron ionization (EI) and electron capture negative ion chemical ionization (ECNI). In addition, we present new data processing workflows designed to systematically find and identify frequently occurring and biomagnifying AHSs, including known, emerging, and new contaminants. Using these workflows, we discovered a wide range of contaminants in tissue samples from blue mussels, fish, and marine mammals, and calculated their biomagnification factors (BMFs). Compounds with BMFs above 1 for herring and at least one marine mammal included legacy chlorinated pollutants (polychlorinated biphenyls, DDTs, chloro-benzenes/cyclohexanes, chlordanes, toxaphenes, dieldrin), polybrominated diphenyl ethers (PBDEs), and brominated biphenyls. However, there were also several halogenated natural products (halogenated methoxylated brominated diphenyl ethers, 1′-methyl-1,2′-bipyrroles, 1,1′-dimethyl-2,2′-bipyrroles, and the halogenated monoterpene mixed halogenated compound 1) as well as the novel flame retardant Dechlorane 602 and several polycyclic aromatic hydrocarbons, terpenoids, and steroids. The legacy pollutants exhibited the expected biomagnification behavior, demonstrating the utility of the unguided data processing workflow.

scholarly journals Development and validation of sensitive method for determination of serum cotinine in smokers and nonsmokers by liquid chromatography/atmospheric pressure ionization tandem mass spectrometry

1997 ◽  
Vol 43 (12) ◽  
pp. 2281-2291 ◽  
Author(s):  
John T Bernert ◽  
Wayman E Turner ◽  
James L Pirkle ◽  
Connie S Sosnoff ◽  
James R Akins ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Atmospheric Pressure ◽  
High Resolution Mass Spectrometry ◽  
Limit Of Detection ◽  
Atmospheric Pressure Chemical Ionization ◽  
Current Method ◽  
Specific Method ◽  
Tandem Mass ◽  
Serum Samples ◽  
Serum Cotinine

Abstract We describe a sensitive and specific method for measuring cotinine in serum by HPLC coupled to an atmospheric pressure chemical ionization tandem mass spectrometer. This method can analyze 100 samples/day on a routine basis, and its limit of detection of 50 ng/L makes it applicable to the analysis of samples from nonsmokers potentially exposed to environmental tobacco smoke. Analytical accuracy has been demonstrated from the analysis of NIST cotinine standards and from comparative analyses by both the current method and gas chromatography/high-resolution mass spectrometry. Precision has been examined through the repetitive analysis of a series of bench and blind QC materials. This method has been applied to the analysis of cotinine in serum samples collected as part of the Third National Health and Nutrition Examination Survey (NHANES III).

Sign in / Sign up

Export Citation Format

Share Document