I am so excited that
@em_gentry1
(
@gentrylab
) paper on reverse metabolomics to discover molecules is published, a project started in 2018. She found many new lipids and bile acids in humans. (online ) What is reverse metabolomics?
Anyone doing metabolomics - this paper is worth a read. . This article corrects the literature and this was possible because the original article made their data public and was transparent. . Mistakes were made in relying 1/n
Here is a preview of our new tool, microbeMASST!
Users can search for known/unknown MS/MS spectra against a database of bacterial/fungal monocultures and map the results into a phylogenetic/taxonomic tree! We are looking to expand our tree 🦠🍄🌳
Call to the microbiome community. We are building a collaborative microbial metabolite center (CMMC) knowledgbase resource to allow direct connection of microbiome derived molecules, their producers and activities. If you have published papers and want to add your 1/
Despite COVID lab members are getting wonderful job offers. If you want to be part of an exciting team working on important projects in small molecule mass spectrometry and metabolomics or interest in data, microbiome, nutrition, health, and other science, and have fun, please PM
I am a
#proudPI
, I just got word that one of my former grad students, who was the first in his large extended family to graduate, that he received his first award notice for an R01 as Assist. Prof. He almost dropped out in his second year of graduate school to support his family.
This is one of those papers that will transform how metabolomics data patterns at the spectral level within one project or repository can be analyzed. I anticipate this will become one of the most important tools we have to mine mass spec data. So proud of the team. So excited!
The richness of untargeted mass spectrometry data is a blessing and a curse. We created MassQL to help mass spectrometry users to sift through this deluge of data and find exactly the molecules and classes of molecules they were looking for by defining their own MS data searches.
MASST = BLAST for MS/MS spectra against all tree main small molecule and metabolomics repositories (
@MetabolomicsWB
,
@MetaboLights
and
@GNPS_UCSD
) is submitted. Public data makes this possible and useful. Thanks to collaborators for making this a reality.
In mass spec. we often find metal adducts annoying, yet it is likely that many are biologically relevant. Heme, ATP, calcium or magnesium-dependent antibiotics, chalcophores, siderophores, zincophores are just the tip of the iceberg of small molecules that complex with metal in
I am honored and thankful for this award. It recognizes the labs effort to big data, open science but also training people receive to be able to build their own labs in industry and academia. This award is a reflection of current and former lab members and collaborators. Ty! 1/2
@jogleeson_ucsd
I’ll have to check my lab as well. Curious if this is human subject approved and if all participants of the study have signed the form stating they will participate and if it explained how their human subject data will be used?
@UCSanDiego
If you enjoy bile acids, then this will be a fun read and a resource for you. It shows that we can begin using untargeted metabolomics big data mining using a mass spec query language to discover new molecules in animals and humans.
Tomorrow morning our large scale swabbing project of the space station will be launched. Can’t wait to get the samples back and look at them by mass spec.
We just got a paper accepted that we started working on in 2016, started writing in 2018 and the first submission was in 2019. Fortunately no one’s career was dependent on this paper-as all the authors that led this work already have awesome jobs.
#soproud
of my team. More soon.
This will be a long thread to highlight the scientific journey a bit. The idea of this project started in 2013 as a small side project and it took a lot of developments and collaborations to make it possible. The paper is found here . We, as in Rob Knight
So proud of
@AneBauermeister
and
@helenamrusso2
that tackled this review. It serves at a starting point/introduction to untargeted mass spectrometry analysis:tools in microbiome science. Many opportunities that remain in developing new or adapting existing tools from other fields
Mass spectrometry-based metabolomics in microbiome investigations
Dorrestein and colleagues review common forms of untargeted mass spectrometry and the types of data that can be obtained in the context of microbiome analysis
This paper is addressing a key challenge wrt the analysis of microbiome metabolomics data and that is - if a microbe can produce a molecule and which microbes can produce them? Tread 1/n
microbeMASST is finally out on Nature Microbiology! Massive thanks to all the co-authors and cannot wait to see how the
#microbiome
community is going to use it
Today we got the first reviews back for a paper submitted in Oct 2022. It was worth the wait. All three revs said this paper defines the next few decades of research in the field as the speculative nature was well backed up. Ty for thoughtful
#superreviews
We are recruiting research scientists. These are permanent career positions. The goal is to recruit someone to become the independent leader for the development of computational infrastructure for the community.
1/n Super excited about this work. We have had MASST (BLAST for molecules) for > 5 years however as there was not sufficient public data to search against it was not as useful at that time. As more data became available in
@GNPS_UCSD
/ MassIVE
@metabolights
and
@MetabolomicsWB
Excited that the perspective on bile acid modifications with
@KnightLabNews
is out. It is aimed to be a bit provocative. IMO - we need to rewrite and update all biochemistry textbooks. These are some of the most important molecules in biology. See
This paper is the brainchild of
@TiagoLe88449658
and took him ~4 years to get to this point. It is super clever and links gene cluster families with molecular families from mass spectrometry data and (meta)genomics data.
This is a wonderful collaboration with scientists across the world. It started with the interest of building
@GNPS_UCSD
and molecular networking for volatile molecules. We needed something that could scale to the analysis at the repository level.
Ours first joint in person lab meeting with food and drinks since the start of the pandemic. This will be the format for our Monday group meetings in the foreseeable future. Glad this is possible all year in San Diego.
@KnightLabNews
@gilbertjacka
This is a remarkable paper on the discovery of an antifungal compound with a unique mode of action. The lipid structures they found are very unique. So many amazing molecules remain to be discovered.
@GNPS_UCSD
#lipidomics
#metabolomics
In the last few years we discovered that bile acids are conjugated with other amines by microbes. See for initial discovery and kept dissolving them , , as did other labs
Excited! - my daughter will be going to
@ucdavis
next year as a reagents scholar. The my do, however, grow up way way to fast and will miss her. But it’s only 8 - 9 hr drive away :)
It's that moment that you realize the need to reanalyze all the untargeted metabolomics data in the last decade because the knowledge of the community has been digitally captured and we can learn so much more from the data sets. Growth is so rapid that analysis cannot keep up🤩.
I am so excited that the paper led by
@bittremieux
on the creation of an open resource with nearest neighbor molecular network ms/ms library is out. when one does not get a match against existing libraries-this may help.
I just had a meeting to discuss progress on a project and it showed that it will be possible to do MS/MS analysis of hundreds of billions data points on a small device and also better distributed computing. It suggests that future annotations can become instantaneous. So fun!
@GarciaLabMS
My answer in terms of priorities is always 1) health, 2) family and friends, 3) then science. Projects can wait and will always be there. Although it is different for every person in the lab but the labs tends to push projects in bursts.
Thanks to all the co-authors for the effort. Several of whom we had met through twitter. One can see that this contribution is an international effort.
@GNPS_UCSD
is built by the community and for the community.
If interested and want to learn LC-MS/MS metabolomics data processing, this is a workshop that will introduce you to a large number of state-of-the-art tools.
There is currently not a single bile acid detection protocol that can fully capture the true diversity of bile acids, and, as a result, the ability to comprehensively detect and describe the extensive bile acid metabolic network represents a 21st century analytical challenge!!!
NEW! PERSPECTIVE
The changing metabolic landscape of bile acids – keys to metabolism and immune regulation
By
@Pdorrestein1
@KnightLabNews
& colleagues
Readcube link
Currently we get on avg 5% (10-20%for human samples) annotation rates in untargeted
#metabolomics
. This wonderful collaboration with
@boeckerlab
provides a structural classification strategy leveraging classyfire ontology
@WishartLab
for MS/MS that do not have annotations. 1/2
We are super excited about the awesome speakers for the 1st GNPS user meeting on Aug 26 (on zoom) with
@kerrymcphail1
and
@BeniddirM
giving the two Keynote Lectures. Registration (free of charge) can be done here:
It is one of those days where I just realize just how awesome and creative the lab is, how amazing my co-workers and collaborators are, and how fortunate we are to be in a position where we are literally changing the way molecular analysis can be performed.
An awesome day with the group. Finally have an up to date group photo. Only
@mingxunwang
was missing. Don’t worry we will edit the phot so you will be part.
It has been one of those weeks. Just absolutely amazing creativity and results by lab members and by collaborators. This is why I love being a faculty member. The most impactful will be the Mass Spec Query Language that is being created by
@mingxunwang
and will transform analysis
Such crazy structures that
@BeniddirM
highlighted in his talk.
#metabolomics
has a lot of room for discovering new molecules. Yes this one one big small molecule!! The MS/MS is very rich.
Does anyone know if there is a large covid-19 proteomics signature? If so let me know as I would love to reposition the lab for large scale testing.
@proteomics
,
@metabolomics
This is the first major tutorial with definitions and how to do molecualr networking created with and for the community. It is a good resource for people wanting a deeper understanding of molecular networking, terms used, what to pay attention to etc. Ty to all that contributed.
We're so thankful to have a community that has been so welcoming of our tools. To make things a little more straightforward we are happy to share our latest protocols on Molecular Networking. Huge thanks to
@allegraaron
@em_gentry1
@kerrymcphail1
!
I vividly remember reading this article as a grad student and the only response I had was WOW! and I taught the Staudinger ligation and other click rxns to chem bio students. Congrats
@CarolynBertozzi
, Sharpless & Meldal with a well deserved
#Nobel
Wednesdays I meet with lab members individually - if they want to. It is always such a joy and I get so inspired by their accomplishments. Discussing science with the lab is one of my favorite things to do.
I am listening to
@mingxunwang
practice talk and if you ever want to know the amazing algorithmic contributions to MS/MS based annotations and molecular networking you should invite him to give a talk on this topic. He has an amazing ability to describe it in such a clear way.
This is a nice paper that describes the microbiome and metabolomics change early in life. In particular the bile acid differences. The authors also did a good job describing the data availability, including details on the metabolomics data.
We now have a molecular network of 13,003,591 spectral pairs. We now have to go beyond cytoscape to visualize and find ways to use the knowledge that can be gained from such a network
#lovingscience
@dkNET_info
will be hosting a webinar presented by Dr. Peter Dorrestein on Friday, February 23, 2024 to learn more about this useful resource "The Collaborative Microbial Metabolite Center"!
#NIH_SPARC
@Pdorrestein1
Discussing future operations and logistics for an ISS project in Houston. Can’t wait till it launches. Launch will likely be at the end of 2020 or 2021. Nice to bring a lab member along for the planning. You can see in the pic he is quite excited to be there.
2021 is finally here. May it be a healthy and happy one for everyone. 🙏 to everyone for getting through 2020. I am so amazed with the new scientific efforts in the lab that are in development. What is currently emerging suggests that 2021 will be a super exciting year.
This workshop will be a hands-on workshop (not series of lectures) on how to perform diet readout using untargeted metabolomics data in
@GNPS_UCSD
and source tracking using
@qiime2
. No experience in metabolomics or microbiome or experts - all are welcome.
This is a great review about the cancer microbiome . I remember when I was in grad school NCI had a statistic that 16% of all cancers are caused by microbes. HPV, F.nucleatum, and others were not even considered back then. This review gives a nice summary.
If you are interested in bioactive microbiome derived metabolites/ natural products and have ideas to discover them and their function, this NIH call is for you. Next deadline is June 22.
This paper describes how much the microbiome affects the molecular make up in 29 organs of mice and it gives insight into the types of metabolic transformations. Finally it shows the discovery of bile acids that are present when colonized with microbes.
Are you looking for solutions that combine feature based molecular networking, ion identity mol networking, spectral matching, molecular formula and structural production etc here is a nice
@ProjectJupyter
notebook to merge.
@GNPS_UCSD
@tilmweber
Dio Siegel,
@mraffatellu
and I are recruiting a post-doc that is interested in synthesis of millions of molecules to discover microbiome derived metabolites/natural products associated with IBD. If you enjoy synthesis and want to learn data science pls send an email to us with CV
Thankful to everyone from the science that made this happen, to the development of distribution pipelines and to the people that are giving their time to give the vaccinations.
@UCSanDiego
@KADorrestein
Wed are my 1-on-1 meeting day. It was such an invigorating day today meeting with lab members - so much talent and creative ideas. It’s clear they are carving out a branch in what future metabolomics will look like.This is why I love being
@UCSDSkaggsSOP
for making this possible
Here we introduce a new metabolomics method to find small molecules that bind metals. and will give a brief background on the development of this as many developments came together at the right time. First was the science question by
@mraffatellu
1/n
I just got word that one of my former grad students got a fundable score for an R01. This is even more exciting to hear than receiving my own notice of award.
#ProudPI
We are having a two half day Southern California mass spectrometry for early career scientists symposium. Open to all topics in mass spectrometry. Abstracts are due very soon but short. Anyone welcome to attend but to present you have to reside in Southern California.
This is Cryptomaldamide.
We discovered this molecule a few years ago by MALDI in 2009, the paper was published in 2017 . Now we know with 100% certainty what enzymes make it. . Baby steps as we still dont know it's activity.
This will be tomorrow. Looking forward to it. I will describe the discovery of 170 new bile acids many made by the microbiome. There will be some surprising new ones. Can’t wait to show them.
We are really looking forward to this week's ILS webinar "Welcoming the New Year with New Lipids" on 1/27 at 10am EST. It will feature a short intro about ILS & upcoming events, followed by exciting talks by
@Pdorrestein1
@KM_Hines
& Xue Zhao. Plus it's open to anyone interested!
This project was 3.5 years in the making and established collaborations all over the world. It aims to make gcms analysis possible w less expertise, more reproducible, results sharable and to capture community knowledge and make it accessible to all-even labs with fewer resources
I am honored to be listed with so many amazing analytical scientists. Thanks to the people that nominated me. Even more important thanks to the people that are/were part of the lab - their drive, creativity and interest in solving problems that led to this recognition. 🙏
The 2023 Analytical Scientist Power List has landed 🚀
This year, we’re recognizing those individuals whose excellence and impact has stood out over the past decade in analytical science.
Find out who made the Power List >
Qemistree, developed by
@anupriya_trip
@yoshikivb
@KnightLabNews
@Pdorrestein1
, uses fragmentation data to show molecular relationships as a tree and makes it possible to compare metabolomics data collected under different experimental conditions:
Our first in-person group meeting with masks and outside (and with some people remote that are in other parts of the world). Thanks to the vaccine developers,
@UCSanDiego
for an amazing rollout of the vaccination program. So good to see everyone.
So excited to see an amazing scientist being recognized with the knowles award. He is one of the best human beings I know and with a heart of a giant. Well done
@RoySocChem
Looking for people, experimental or computational omics, interested in having an impact on emerging Big Data algorithms and work with the Dorrestein () and Bandeira () labs. PM me or e-mail pdorrestein
@ucsd
.edu or bandeira
@ucsd
.edu.
If you find it hard to convert vendor mass spec/metabolomics data to
#openscience
formats or you find it complex to deposit data in the public domain and analyze with molecular networking. We now have the option of dragging and dropping your files in
@GNPS_UCSD
to make it easier.
Correspondence |
@Pdorrestein1
,
@mingxunwang
& Nuno Bandeira present a quick-start interface that simplifies the analysis of untargeted metabolomics data through
@GNPS_UCSD
, and allows for community contributions in the spirit of
#OpenData
.
#tbt
Thanks
@nchembio
- it took a while to reach to me due to the delay of me a checking my mail in the pandemic. It was pleasant surprise to get two print copies. I still love reading on paper. I will pass them to
@anupriya_trip
as it is her fantastic work that is showcased.
Dr. Simone Zuffa, a postdoc in the
@Pdorrestein1
lab, recently won both the Early Career Researcher Travel Award and the Best Presentation Award at Metabolomics 2023 (
@MetabolomicsSoc
). Swipe to read about Dr. Zuffa's presentation on microbeMASST.
Congratulations, Dr. Zuffa!
We have been discussing pooled QC, in comparison to other forms of QC and downstream processing in metabolomics, it’s strengths and weaknesses in the lab but have found few benchmarking papers. Maybe twitterverse can help with IDing benchmarking papers.