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Daniel Petras

@daniel-petras.bsky.social
270 followers 224 following 31 posts

Dad, Punk Rocker, Scientist, Ocean Lover. Working with the Functional Metabolomics Lab on developing mass spec tools to understand microbial communities. www.functional-metabolomics.com

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Daniel Petras @daniel-petras.bsky.social · 06/10/2026
:)
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Daniel Petras @daniel-petras.bsky.social · 21/05/2026
In case you wana give it a try, we use 0.05% NH4OH as modifier and Kinetex C18 Evo and which can handle high pH. Details: pubs.acs.org/doi/full/10....
pubs.acs.org
Two-Dimensional Liquid Chromatography Tandem Mass Spectrometry Untangles the Deep Metabolome of Marine Dissolved Organic Matter
Dissolved organic matter (DOM) is an ultracomplex mixture that plays a central role in global biogeochemical cycles. Despite its importance, DOM remains poorly understood at the molecular level. Over ...
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Daniel Petras @daniel-petras.bsky.social · 21/05/2026
Maybe try higher pH mobile phase?
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Mariana M. 🍉 @deerenoir.bsky.social · 15/05/2026
Could the chemicals in your furniture or food packaging be reshaping our oceans? 🌊 My latest story for @eos.org explores new research showing that industrial pollutants are now widespread across the globe, even in coral reefs once considered pristine. Take a look! 🤿 🪸 eos.org/articles/hav...
eos.org
Have We Been Focusing on the Wrong Ocean Pollutants? This Study Maps What We’ve Been Missing - Eos
A global analysis of more than 2,300 seawater samples found that largely unmonitored industrial compounds are widespread across oceans and may be changing crucial biological and carbon cycling process...
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Daniel Petras @daniel-petras.bsky.social · 17/03/2026
We hope this work provides new insights into how human activity can shape the global DOM pool and identifies targets for future studies to absolutely quantify and assess the cumulative effects of xenobiotics on ecosystem health and planetary processes.
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Daniel Petras @daniel-petras.bsky.social · 17/03/2026
etting aside methodological biases (extraction and ionization efficiencies) the extent of anthropogenic contribution surprised us.
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Daniel Petras @daniel-petras.bsky.social · 17/03/2026
Our new paper on the presence of xenobiotics in marine dissolved organic matter just come out. Thanks to Jarmo Kalinski and our awesome collaborators, we were able to reanalyze more than 20 public LC-MS/MS datasets from seawater and ask how many anthropogenic compounds we can detect. rdcu.be/e8q6C
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Daniel Petras @daniel-petras.bsky.social · 07/02/2026
We are super thankful to everyone who contributed to this massive team effort, and especially Jeff Hawkes, Carsten Simon, Bruno Brandao da Costa, and Jarmo-Charles Kalinski for coordinating and spearheading the study and paper.
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Daniel Petras @daniel-petras.bsky.social · 07/02/2026
The very positive aspect from my perspective: This work highlights the power of open science and large-scale collaboration to move non-targeted metabolomics forward.
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Daniel Petras @daniel-petras.bsky.social · 07/02/2026
There is still room for improvement on data alignment side, and we as community should put more emphasis on method standardization, especially if long-term data comparability and reuse is desired.
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Daniel Petras @daniel-petras.bsky.social · 07/02/2026
Remaining challenges are: That low-intensity signals in DOM showed higher variability, especially for DDA-based MS/MS acquisition. Not so surprisingly, differences in instrument acquisition rates and standardization strongly influence comparability.
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Daniel Petras @daniel-petras.bsky.social · 07/02/2026
The good news is: Data from similar MS platforms with harmonized parameters reveal consistent chemical trends, and high-intensity features, and multivariate analysis aligned well across labs.
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Daniel Petras @daniel-petras.bsky.social · 07/02/2026
This project brought together 50+ co-authors from 24 laboratories, all analyzing identical DOM samples using standardized LC and MS/MS settings. The goal was to check if we all find the same molecules and chemical trends, and to assess how well we can co-analyze data from different labs.
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Daniel Petras @daniel-petras.bsky.social · 07/02/2026
I am super excited that our paper on inter-laboratory comparability of non-targeted LC–MS/MS analysis of dissolved organic matter was just published in ES&T. pubs.acs.org/doi/10.1021/...
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Vardilab @vardilab.bsky.social · 05/02/2026
🌊Paper announcement! 📣 Viral infections rewire the metabolic makeup of their host and thereby create distinct chemical signatures. Can we use metabolic biomarkers to diagnose infections of algal blooms in the ocean? Well, take a look at our new article led by Conny Kuhlisch in @pnas.org >>
doi.org
Mapping of the viral shunt across widespread coccolithophore blooms using metabolic biomarkers | PNAS
The viral shunt is a fundamental ecosystem process which diverts the flux of organic carbon fixed through photosynthesis during algal bloom events ...
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Johannes Rainer @jorainer.bsky.social · 07/01/2026
let's get the community rolling 💪! Thanks to Vilhelm Suksi from @antagomir.bsky.social 's group for the contribution of the notame vignette 🙌
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Ákos T Kovács @evolvedbiofilm.bsky.social · 18/12/2025
Offensive role of the Bacillus extracellular matrix in driving metabolite-mediated dialogue and adaptive strategies with the fungus Botrytis #ISMEJournal by @aliciaperezlorente.bsky.social et al from @diegromero.bsky.social and @daniel-petras.bsky.social academic.oup.com/ismej/advanc...
academic.oup.com
Offensive role of the Bacillus extracellular matrix in driving metabolite-mediated dialogue and adaptive strategies with the fungus Botrytis
Abstract. Bacterial–fungal interactions have traditionally been attributed to secondary metabolites, but the role of the bacterial extracellular matrix in
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Steffen Neumann @sneumann.bsky.social · 08/12/2025
Out now! xcms in Peak Form: Now Anchoring a Complete Metabolomics Data Preprocessing and Analysis Software Ecosystem doi.org/10.1021/acs.... with Phillipine and @jorainer.bsky.social (EURAC), @metabomichael.bsky.social, Hendrik and Norman from @ipbhalle.bsky.social, @janstanstrup.bsky.social, et al.
doi.org
xcms in Peak Form: Now Anchoring a Complete Metabolomics Data Preprocessing and Analysis Software Ecosystem
High-quality data preprocessing is essential for untargeted metabolomics experiments, where increasing data set scale and complexity demand adaptable, robust, and reproducible software solutions. Modern preprocessing tools must evolve to integrate seamlessly with downstream analysis platforms, ensuring efficient and streamlined workflows. Since its introduction in 2005, the xcms R package has become one of the most widely used tools for LC-MS data preprocessing. Developed through an open-source, community-driven approach, xcms maintains long-term stability while continuously expanding its capabilities and accessibility. We present recent advancements that position xcms as a central component of a modular and interoperable software ecosystem for metabolomics data analysis. Key improvements include enhanced scalability, enabling the processing of large-scale experiments with thousands of samples on standard computing hardware. These developments empower users to build comprehensive, customizable, and reproducible workflows tailored to diverse experimental designs and analytical needs. An expanding collection of tutorials, documentation, and teaching materials further supports both new and experienced users in leveraging broader R and Bioconductor ecosystems. These resources facilitate the integration of statistical modeling, visualization tools, and domain-specific packages, extending the reach and impact of xcms workflows. Together, these enhancements solidify xcms as a cornerstone of modern metabolomics research.
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Nadine Ziemert @nadineziemert.bsky.social · 28/10/2025
Happy to share our newest manuscript about the discovery and hererologous expression of metanodin, a new lassopeptide with unprecedented structural features directly from soil metagenomes. pubs.acs.org/doi/full/10.... #secmet #lassopeptides #syntheticbiology
pubs.acs.org
Discovery and Heterologous Expression of the Soil Metagenome-Derived Lasso Peptide Metanodin with an Unprecedented Ring Structure
Culture-independent metagenomic approaches have proven to be effective tools for identifying previously hidden biosynthetic gene clusters (BGCs) encoding novel natural products with potential medical relevance. However, producing these compounds remains challenging as metagenomic BGCs often originate from organisms phylogenetically distant from available heterologous hosts. Lasso peptides, a subclass of ribosomally synthesized and post-translationally modified peptide (RiPP) natural products, exhibit diverse bioactivities, yet no lasso peptide has previously been discovered directly from a metagenome. Here, we report the discovery and heterologous expression of the first soil metagenome-derived lasso peptide. Expression of its biosynthetic gene cluster in Escherichia coli, followed by mass spectrometry analysis, strongly supported the predicted amino acid sequence and lasso structure of the peptide. Notably, this lasso peptide is the first to feature asparagine as the ring-forming residue at position one. Taxonomic analysis of the corresponding BGC identified an uncultivated member of the Steroidobacterales family (Gammaproteobacteria) as the closest known relative of the potential native host. These findings underscore the potential of metagenomic genome mining to reveal structurally novel RiPPs and to expand our understanding of the natural diversity of lasso peptides.
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Functional Metabolomics Lab @func-metabo-lab.bsky.social · 26/10/2025
We are super excited that our new paper on microfluidic-based LC-MS/MS fractionation in combination with bioluminescence bioreporters readouts, for compound-resolved bioactivity metabolomics, was just published: pubs.acs.org/doi/10.1021/...
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Daniel Petras @daniel-petras.bsky.social · 27/09/2025
What a fun day! Thanks so much for stopping by Pieter!
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Nadine Ziemert @nadineziemert.bsky.social · 27/09/2025
Happy to share our newest preprint. PhyloNaP as a user friendly database of phylogeny for enzymes involved in natural product production and as public repository for well curated phylogenetic trees. Happy Tree Building!!! #phylogeny #secmet #bioinformatics www.biorxiv.org/content/10.1...
biorxiv.org
PhyloNaP: a user-friendly database of Phylogeny for Natural Product-producing enzymes
Phylogenetic analysis is widely used to predict enzyme function, yet building annotated and reusable trees is labor-intensive and requires extensive knowledge about the specific enzymes. Existing reso...
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Daniel Petras @daniel-petras.bsky.social · 17/09/2025
In a large community effort with 50 coauthors, we analyzed the same set of marine dissolved organic matter samples across 24 laboratories via non-targeted LC-MS/MS, to check if we get comparable data. If you want to check it out, you can find our preprint here: doi.org/10.26434/che...
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Daniel Petras @daniel-petras.bsky.social · 29/07/2025
Thanks! And yes, depending on the reagent and pH, you will have some ion suppression and the sensitive will drop. To bypass that, I would run the initial runs without infusion/pH modulation.
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Daniel Petras @daniel-petras.bsky.social · 27/07/2025
Thanks so much to everybody who made this interdisciplinary project possible. And epically the editor and the three reviewers at @natcomms.nature.com for their throughout positive feedback.
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Daniel Petras @daniel-petras.bsky.social · 27/07/2025
Implementing the MCheM setup is pretty easy, and all reagents and hardware components are commercially available and relatively cheap. MCheM data analysis is supported in @mzmine.bsky.social @gnps2.bsky.social and SIRIUS (@brightgiant.bsky.social) and free for academic researchers.
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Daniel Petras @daniel-petras.bsky.social · 27/07/2025
New paper from the group. Together with Chambers Hughes, Giovanni Vitale and our amazing collaborators, we developed a multiplexed chemical metabolomics workflow to assign functional groups in non-targeted LC-MS/MS data: www.nature.com/articles/s41... Behind the paper story: go.nature.com/45ljV4d
nature.com
Enhancing tandem mass spectrometry-based metabolite annotation with online chemical labeling - Nature Communications
To improve annotation in non-targeted metabolomics studies, authors develop a Multiplexed Chemical Metabolomics (MCheM) platform, combining post-column derivatization with integrated data processing. ...
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Daniel Petras @daniel-petras.bsky.social · 05/07/2025
Thanks Gabriel :)
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Daniel Petras @daniel-petras.bsky.social · 04/07/2025
Thanks Don! Will post about the new work here and on our webpage www.functional-metabolomics.com/publication
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Daniel Petras @daniel-petras.bsky.social · 04/07/2025
Thanks a lot Tri :)
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Daniel Petras @daniel-petras.bsky.social · 04/07/2025
Thanks a lot Manuel!
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Daniel Petras @daniel-petras.bsky.social · 03/07/2025
Super excited that I’ve been selected as a Simons Early Career Investigator in Aquatic Microbial Ecology and Evolution. We will explore how marine microbes shape the production, transformation, and fate of dissolved organic matter. Thanks so much @simonsfoundation.org We can’t wait to get started!
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Daniel Petras @daniel-petras.bsky.social · 28/06/2025
www.grainger.com/product/SMC-... I looked into it for a long time, happy to chat about details. I was close to buying one, but acilities finally increased the pressure to 110 psi. Was definitely worth the fight. Passive N2 generator works like a charm.
grainger.com
Whoops, we couldn't find that.
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mzio @mzio-gmbh.bsky.social · 03/06/2025
#mzmine 4.7 is now available! This release brings our most significant improvement in memory efficiency to date, unlocking new capabilities for analyzing large-scale datasets. Join us for a live software demo at our booth today and tomorrow at 12:00/noon during #ASMS2025
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Functional Metabolomics Lab @func-metabo-lab.bsky.social · 23/05/2025
We are pretty stoked that our paper on chemical shifts in kelp forests in the Gulf of Maine made it onto the front cover of ‪@science.org Big congratulations to Shane Farrell and everybody involved! ✌️✌️✌️
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Cluster of Excellence CMFI @cmfi.bsky.social · 22/05/2025
🎉 Fantastic News 🎉 Our CMFI Cluster of Excellence @unituebingen.bsky.social receives funding extension for the next seven years. Spokesperson Andreas Peschel @andreaspeschel.bsky.social: "We can now advance our research into resistance mechanisms and new antimicrobial agents!" shorturl.at/rcK1A
cmfi.uni-tuebingen.de
CMFI Enters Second Funding Period | CMFI News
The members of CMFI can breathe a sigh of relief: On January 1, 2026, the Tübingen Cluster of Excellence will enter its second funding period with a duration of seven years. This was announced by the ...
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Nadine Ziemert @nadineziemert.bsky.social · 13/05/2025
Happy to announce that our „newest old tool“ autoMLST2.0 is out and published. You need an accurate and easy to use tool to build #phylogenetictrees from #bacterialgenomes: academic.oup.com/nar/advance-...
academic.oup.com
AutoMLST2: a web server for phylogeny and microbial taxonomy
Abstract. Accurate and accessible phylogenetic analysis is essential for understanding microbial taxonomy and evolution, which are integral to microbiology
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Mingxun Wang @mingxunwang.bsky.social · 12/05/2025
Thanks @ucriverside.bsky.social for featuring our work! news.ucr.edu/articles/202...
news.ucr.edu
New computer language helps spot hidden pollutants
Courtesy of UC Riverside, biologists and chemists have a new programming language to uncover previously unknown environmental pollutants and other information at breakneck speed – without requiring th...
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Mingxun Wang @mingxunwang.bsky.social · 12/05/2025
I am thrilled to share after years of work/procrastination that the MassQL manuscript is finally published in @natmethods.nature.com - "A universal language for finding mass spectrometry data patterns". This was an team effort from all co-authors that helped shape MassQL and how it could be used.
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Michael Marty @michaelmarty.bsky.social · 01/05/2025
Check out the latest tutorial video, from Marty Lab postdoc John Pavek, on how to analyze individual spectra with IsoDec, our new neural network for isotopic deconvolution: youtu.be/aOR37-j28NI
youtu.be
IsoDec Tutorial 1: Analysis of Individual Spectra
YouTube video by Michael T Marty
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Tomáš Pluskal @pluskal-lab.org · 29/04/2025
Another year, another @mzmine.bsky.social workshop at @iocbprague.bsky.social! Both new and advanced users are learning about the latest mzmine features from our amazing instructors @ansgarkorf.bsky.social, Josh Smith, @titodamiani.bsky.social, and @roman-bushuiev.bsky.social.
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Daniel Petras @daniel-petras.bsky.social · 13/04/2025
Big Congrats!!!
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Functional Metabolomics Lab @func-metabo-lab.bsky.social · 04/04/2025
New reprint from the team: Lead by @nike-wagner.bsky.social, we used our native metabolomics setup to shed new light onto the function of the CutA protein. www.biorxiv.org/content/10.1...
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Daniel Petras @daniel-petras.bsky.social · 31/03/2025
Looks amazing!
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Mingxun Wang @mingxunwang.bsky.social · 05/03/2025
I am excited to share this new paper out in JPR - "MS-RT: A Method for Evaluating MS/MS Clustering Performance for Metabolomics Data." This work introduces the MS-RT method to assess MS/MS clustering accuracy on metabolomics data. doi.org/10.1021/acs....
doi.org
MS-RT: A Method for Evaluating MS/MS Clustering Performance for Metabolomics Data
The clustering of tandem mass spectra (MS/MS) is a crucial computational step to deduplicate repeated acquisitions in data-dependent experiments. This technique is essential in untargeted metabolomics, particularly with high-throughput mass spectrometers capable of generating hundreds of MS/MS spectra per second. Despite advancements in MS/MS clustering algorithms in proteomics, their performance in metabolomics has not been extensively evaluated due to the lack of database search tools with false discovery rate control for molecule identification. To bridge this gap, this study introduces the MS1-retention time (MS-RT) method to assess MS/MS clustering performance in metabolomics data sets. Here, we validate MS-RT by comparing MS-RT to established proteomics clustering evaluation approaches that utilize database search identifications. Additionally, we evaluate the performance of several MS/MS clustering tools on metabolomics data sets, highlighting their advantages and drawbacks. This MS-RT method and the MS/MS clustering tool benchmarking will provide valuable real world practical recommendations for tools and set the stage for future advancements in metabolomics MS/MS clustering.
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Daniel Petras @daniel-petras.bsky.social · 02/03/2025
Very important read about the discussion on in-source fragments in LC-MS/MS based metabolomics. By reanalyzing data from 30,000 authentic standards @yelabiead.bsky.social @adafede.bsky.social @pieterdorrestein.bsky.social et al. show that ISFs are substantially less that what Giera et al. reported 👌
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Pieter Dorrestein @pieterdorrestein.bsky.social · 02/03/2025
I can’t think of a better group to learn metabolomics data science from.
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Michael Witting @metabomichael.bsky.social · 20/02/2025
I'm happy to share my latest article published today. A nice collaboration with Aiko and Sven from Bruker Daltonics. #metabolomics #lipidomics #celegans doi.org/10.1007/s113...
doi.org
Phosphorylated glycosphingolipids are commonly detected in Caenorhabditis elegans lipidomes - Metabolomics
Introduction The identification of lipids is a cornerstone of lipidomics, and due to the specific characteristics of lipids, it requires dedicated analysis workflows. Identifying novel lipids and lipi...
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EMN Metabolomics Society @emn-metsoc.bsky.social · 17/01/2025
🚨 Webinar Reminder! 🚨 Don’t forget to join us for our first webinar of the year: “Learning From Repository-Scale Untargeted Metabolomics Data” 📅 Date: 22 January 🕒 Time: 3 PM UTC #MetabolomicsSociety #MetSoc #Metabolomics #ECR #TeamMassSpec #EMNMetSoc
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Pieter Dorrestein @pieterdorrestein.bsky.social · 08/01/2025
Such a wonderful SIMB workshop on @gnps2.bsky.social covering classical mol networking, FBMN, ion identity based mol networking, FBMN-STATS, gnps-dashboard, CMMC-kb, Modifinder, MicrobeMASST, MassQL, and limited ReDU - many were covered at a workshop for the first time. 1/4
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