Lipid Annotator: Towards Accurate Annotation in Non-Targeted Liquid Chromatography High-Resolution Tandem Mass Spectrometry (LC-HRMS/MS) Lipidomics Using a Rapid and User-Friendly Software
Abstract
:1. Introduction
2. Results and Discussion
2.1. Lipid Annotator Software
2.1.1. User-Workflow
2.1.2. Lipid Annotator Libraries
2.1.3. Lipid Annotator Annotation Algorithm
2.1.4. User Interface and Downstream Workflow
2.2. Application and Validation: Analysis of NIST SRM 1950 using Iterative Exclusion
2.2.1. Lipid Coverage
2.2.2. Annotation Accuracy
- (1)
- internal and external standard solutions,
- (2)
- comparing annotations against other lipidomics software.
3. Materials and Methods
3.1. Methods: Lipid Extraction and Data-Acquisition
3.2. Methods: Data-Processing
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
Appendix A
Appendix A.1. Lipid Annotator Algorithms
Appendix A.1.1. Sum Composition Annotation Using Bayesian Theorem
Appendix A.1.2. Calculation of Lipid Relative Abundances to Fit Data using Non-Negative Least Squares Fit
Appendix A.1.3. Normalization of Probabilities
Appendix A.1.4. User Interface and Downstream Workflow
Appendix A.2. Software Settings
Appendix A.2.1. MS-DIAL Parameter Setting
Appendix A.2.2. LipidMatch Parameter Setting
Appendix B List of Acronyms
Acronym | Definition |
Acar | acylcarnitine |
BMP | bis(monoacylglycero)phosphate |
CCS | collision cross section |
CE | cholesterol ester |
Cer | ceramide |
CL | cardiolipin |
DG | diglyceride |
EIC | reconstructed ion chromatogram |
ether | plasmenyl/plasmanyl lipid |
FAHFA | fatty acid ester of hydroxyl fatty acid |
Gangl | ganglioside |
GlcCer | glucosyl ceramide |
GM3 | monosialodihexosylganglioside |
HexCer_NS | hexosyl-ceramide |
HRMS | high resolution mass spectrometry |
ID | identification |
LA | Lipid Annotator |
LC | liquid chromatography |
LM | LipidMatch |
LPC | lysophosphatidylcholine |
LPE | lysophosphatidylethanolamine |
LPI | lysophosphatidylinisitol |
LPL | lysophospholipid |
M | molecular ion |
MD | MS-DIAL |
MG | monoglyceride |
MPP | mass profiler professional |
MS/MS | tandem mass spectrometry |
NIST | National Institute of Standards and Technology |
NL | neutral loss |
PA | phosphatidic acid |
PC | phosphatidylcholine |
PCDL | Personal Compound Database and Library |
PE | phosphatidylethanolamine |
PG | phosphatidylglycerol |
PI | phosphatidylinositol |
PS | phosphatidylserine |
Q-TOF | quadrupole time of flight |
RAM | random access memory |
SM | sphingomyelin |
SRM | standard reference material |
TG | triglyceride |
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Koelmel, J.P.; Li, X.; Stow, S.M.; Sartain, M.J.; Murali, A.; Kemperman, R.; Tsugawa, H.; Takahashi, M.; Vasiliou, V.; Bowden, J.A.; et al. Lipid Annotator: Towards Accurate Annotation in Non-Targeted Liquid Chromatography High-Resolution Tandem Mass Spectrometry (LC-HRMS/MS) Lipidomics Using a Rapid and User-Friendly Software. Metabolites 2020, 10, 101. https://doi.org/10.3390/metabo10030101
Koelmel JP, Li X, Stow SM, Sartain MJ, Murali A, Kemperman R, Tsugawa H, Takahashi M, Vasiliou V, Bowden JA, et al. Lipid Annotator: Towards Accurate Annotation in Non-Targeted Liquid Chromatography High-Resolution Tandem Mass Spectrometry (LC-HRMS/MS) Lipidomics Using a Rapid and User-Friendly Software. Metabolites. 2020; 10(3):101. https://doi.org/10.3390/metabo10030101
Chicago/Turabian StyleKoelmel, Jeremy P., Xiangdong Li, Sarah M. Stow, Mark J. Sartain, Adithya Murali, Robin Kemperman, Hiroshi Tsugawa, Mikiko Takahashi, Vasilis Vasiliou, John A. Bowden, and et al. 2020. "Lipid Annotator: Towards Accurate Annotation in Non-Targeted Liquid Chromatography High-Resolution Tandem Mass Spectrometry (LC-HRMS/MS) Lipidomics Using a Rapid and User-Friendly Software" Metabolites 10, no. 3: 101. https://doi.org/10.3390/metabo10030101