Lurian C. David
luriancd.bsky.social
Lurian C. David
@luriancd.bsky.social
Chromatography, Mass Spectrometry, Metabolomics
Pinned
Learn more about our research at Antoniosi's lab and the work of other research groups on earwax as an alternative biomatrix for disease diagnostics in this article from BBC Future!

www.bbc.com/future/artic...
What your earwax can reveal about your health
Earwax can contain valuable indicators to a person's health. Now scientists are analysing its chemistry in the hope of finding new ways of diagnosing diseases.
www.bbc.com
Reposted by Lurian C. David
This is an important paper to read for people that are trying to understand metabolomics data. Ions detected (features) are not molecules and molecules will generate many ion forms. Be aware of MS ion forms - understand and leverage them. Dark metabolome has a lot of discovery potential.
The existence of unintentional fragmentation (often referred to as in-source fragments) in untargeted #metabolomics data can cause uncertainty among newcomers to the field and skepticism among data consumers such as medical experts or biologists.

pubs.acs.org/doi/10.1021/...
A Perspective on Unintentional Fragments and Their Impact on the Dark Metabolome, Untargeted Profiling, Molecular Networking, Public Data, and Repository Scale Analysis
In/postsource fragments (ISFs) arise during electrospray ionization or ion transfer in mass spectrometry when molecular bonds break, generating ions that can complicate data interpretation. Although ISFs have been recognized for decades, their contribution to untargeted metabolomics─particularly in the context of the so-called “dark matter” (unannotated MS or MS/MS spectra) and the “dark metabolome” (unannotated molecules)─remains unsettled. This ongoing debate reflects a central tension: while some caution against overinterpreting unidentified signals lacking biological evidence, others argue that dismissing them too quickly risks overlooking genuine molecular discoveries. These discussions also raise a deeper question: what exactly should be considered part of the metabolome? As metabolomics advances toward large-scale data mining and high-throughput computational analysis, resolving these conceptual and methodological ambiguities has become essential. In this perspective, we propose a refined definition of the “dark metabolome” and present a systematic overview of ISFs and related ion forms, including adducts and multimers. We examine their impact on metabolite annotation, experimental design, statistical analysis, computational workflows, and repository-scale data mining. Finally, we provide practical recommendations─including a set of dos and do nots for researchers and reviewers─and discuss the broader implications of ISFs for how the field explores unknown molecular space. By embracing a more nuanced understanding of ISFs, metabolomics can achieve greater rigor, reduce misinterpretation, and unlock new opportunities for discovery.
pubs.acs.org
December 7, 2025 at 7:55 AM
Learn more about our research at Antoniosi's lab and the work of other research groups on earwax as an alternative biomatrix for disease diagnostics in this article from BBC Future!

www.bbc.com/future/artic...
What your earwax can reveal about your health
Earwax can contain valuable indicators to a person's health. Now scientists are analysing its chemistry in the hope of finding new ways of diagnosing diseases.
www.bbc.com
April 28, 2025 at 1:39 PM
Reposted by Lurian C. David
Great article on the use and abuse of retention indices: important to note also that co-injection with an authentic standard is not confirmatory, when the number of possible structural isomers substantially exceeds the effective peak capacity of the expected retention index window.
bit.ly/4h9Jl7U
Use and abuse of retention indices in gas chromatography
The value of the concept of retention indices (RI) to the practice of gas chromatography (GC) is highlighted, where the RI of a compound is one compon…
bit.ly
March 6, 2025 at 6:11 AM
Reposted by Lurian C. David
Another fun paper that was started by a good and important question by Prajit - an undergrad in the lab - about imputation. We then teamed up with the Kelley lab as they are good at such benchmarking in data science. So fun to work woth them. pubs.acs.org/doi/10.1021/...
To Impute or Not To Impute in Untargeted Metabolomics─That is the Compositional Question
Untargeted metabolomics often produce large datasets with missing values. These missing values are derived from biological or technical factors and can undermine statistical analyses and lead to biase...
pubs.acs.org
February 28, 2025 at 9:12 PM