Gary Siuzdak
@siuzdak.bsky.social
Scientist, heal thyself. Designing #METLIN & #XCMS to identify active natural products, lipids, metabolites, drugs… https://doi.org/10.1038/s41580-019-0108-4
Quantitative Systems Pharmacology (QSP)
Clear, authoritative overview from PK/PD & mechanistic models to AI and regulatory use. A landmark resource for QSP, PK/PD, and translational modeling Erica Bradshaw & @Mary_Spilker
Amazon: a.co/d/fZfZBSW
link.springer.com/book/10.1007...
Clear, authoritative overview from PK/PD & mechanistic models to AI and regulatory use. A landmark resource for QSP, PK/PD, and translational modeling Erica Bradshaw & @Mary_Spilker
Amazon: a.co/d/fZfZBSW
link.springer.com/book/10.1007...
November 10, 2025 at 10:56 PM
Quantitative Systems Pharmacology (QSP)
Clear, authoritative overview from PK/PD & mechanistic models to AI and regulatory use. A landmark resource for QSP, PK/PD, and translational modeling Erica Bradshaw & @Mary_Spilker
Amazon: a.co/d/fZfZBSW
link.springer.com/book/10.1007...
Clear, authoritative overview from PK/PD & mechanistic models to AI and regulatory use. A landmark resource for QSP, PK/PD, and translational modeling Erica Bradshaw & @Mary_Spilker
Amazon: a.co/d/fZfZBSW
link.springer.com/book/10.1007...
Reposted by Gary Siuzdak
A new concept in MRM generation — adaptive modeling of tandem MS data using spline fitting of absolute intensities.
Now in Analytical Chemistry (open access article): doi.org/10.1021/acs....
Empirical MRM transitions created for 960K compounds → METLIN 960K MRM.
#MassSpec #METLIN #AIinScience
Now in Analytical Chemistry (open access article): doi.org/10.1021/acs....
Empirical MRM transitions created for 960K compounds → METLIN 960K MRM.
#MassSpec #METLIN #AIinScience
October 28, 2025 at 7:55 PM
A new concept in MRM generation — adaptive modeling of tandem MS data using spline fitting of absolute intensities.
Now in Analytical Chemistry (open access article): doi.org/10.1021/acs....
Empirical MRM transitions created for 960K compounds → METLIN 960K MRM.
#MassSpec #METLIN #AIinScience
Now in Analytical Chemistry (open access article): doi.org/10.1021/acs....
Empirical MRM transitions created for 960K compounds → METLIN 960K MRM.
#MassSpec #METLIN #AIinScience
Reposted by Gary Siuzdak
MRM generation using adaptive modeling of tandem MS data. A simple concept that allows for MRM analysis without the need for standards.
• Especially useful for preclinical metabolites, that have no standards.
Analytical Chemistry (open access article)
pubs.acs.org/doi/10.1021/...
• Especially useful for preclinical metabolites, that have no standards.
Analytical Chemistry (open access article)
pubs.acs.org/doi/10.1021/...
October 30, 2025 at 1:35 PM
MRM generation using adaptive modeling of tandem MS data. A simple concept that allows for MRM analysis without the need for standards.
• Especially useful for preclinical metabolites, that have no standards.
Analytical Chemistry (open access article)
pubs.acs.org/doi/10.1021/...
• Especially useful for preclinical metabolites, that have no standards.
Analytical Chemistry (open access article)
pubs.acs.org/doi/10.1021/...
Reposted by Gary Siuzdak
In response to the multiple requests on how MRM generation works (without standards) from the MS/MS data, here it is step by step.
Analytical Chemistry (open access article)
doi.org/10.1021/acs....
Analytical Chemistry (open access article)
doi.org/10.1021/acs....
November 1, 2025 at 1:59 PM
In response to the multiple requests on how MRM generation works (without standards) from the MS/MS data, here it is step by step.
Analytical Chemistry (open access article)
doi.org/10.1021/acs....
Analytical Chemistry (open access article)
doi.org/10.1021/acs....
In response to the multiple requests on how MRM generation works (without standards) from the MS/MS data, here it is step by step.
Analytical Chemistry (open access article)
doi.org/10.1021/acs....
Analytical Chemistry (open access article)
doi.org/10.1021/acs....
November 1, 2025 at 1:59 PM
In response to the multiple requests on how MRM generation works (without standards) from the MS/MS data, here it is step by step.
Analytical Chemistry (open access article)
doi.org/10.1021/acs....
Analytical Chemistry (open access article)
doi.org/10.1021/acs....
MRM generation using adaptive modeling of tandem MS data. A simple concept that allows for MRM analysis without the need for standards.
• Especially useful for preclinical metabolites, that have no standards.
Analytical Chemistry (open access article)
pubs.acs.org/doi/10.1021/...
• Especially useful for preclinical metabolites, that have no standards.
Analytical Chemistry (open access article)
pubs.acs.org/doi/10.1021/...
October 30, 2025 at 1:35 PM
MRM generation using adaptive modeling of tandem MS data. A simple concept that allows for MRM analysis without the need for standards.
• Especially useful for preclinical metabolites, that have no standards.
Analytical Chemistry (open access article)
pubs.acs.org/doi/10.1021/...
• Especially useful for preclinical metabolites, that have no standards.
Analytical Chemistry (open access article)
pubs.acs.org/doi/10.1021/...
A new concept in MRM generation — adaptive modeling of tandem MS data using spline fitting of absolute intensities.
Now in Analytical Chemistry (open access article): doi.org/10.1021/acs....
Empirical MRM transitions created for 960K compounds → METLIN 960K MRM.
#MassSpec #METLIN #AIinScience
Now in Analytical Chemistry (open access article): doi.org/10.1021/acs....
Empirical MRM transitions created for 960K compounds → METLIN 960K MRM.
#MassSpec #METLIN #AIinScience
October 28, 2025 at 7:55 PM
A new concept in MRM generation — adaptive modeling of tandem MS data using spline fitting of absolute intensities.
Now in Analytical Chemistry (open access article): doi.org/10.1021/acs....
Empirical MRM transitions created for 960K compounds → METLIN 960K MRM.
#MassSpec #METLIN #AIinScience
Now in Analytical Chemistry (open access article): doi.org/10.1021/acs....
Empirical MRM transitions created for 960K compounds → METLIN 960K MRM.
#MassSpec #METLIN #AIinScience
Lipidomics combined with CRISPR can help decipher the complex biochemistry that allow cancer cells to evade elimination.
www.nature.com/articles/s41...
#Nature fruitful collaboration with @JavierGarcia-Bermudez UT Southwestern #VitaminE
www.nature.com/articles/s41...
#Nature fruitful collaboration with @JavierGarcia-Bermudez UT Southwestern #VitaminE
June 23, 2025 at 2:13 PM
Lipidomics combined with CRISPR can help decipher the complex biochemistry that allow cancer cells to evade elimination.
www.nature.com/articles/s41...
#Nature fruitful collaboration with @JavierGarcia-Bermudez UT Southwestern #VitaminE
www.nature.com/articles/s41...
#Nature fruitful collaboration with @JavierGarcia-Bermudez UT Southwestern #VitaminE
A free version just posted—courtesy of #Nature.
Lipidomics (via #XCMS / #METLIN) reveals α-tocopherol (vitamin E) as a key player in ferroptosis resistance in cancer.
t.co/HMJSLuTAnM
#Lipidomics #CancerResearch #Ferroptosis #VitaminE
Lipidomics (via #XCMS / #METLIN) reveals α-tocopherol (vitamin E) as a key player in ferroptosis resistance in cancer.
t.co/HMJSLuTAnM
#Lipidomics #CancerResearch #Ferroptosis #VitaminE
June 17, 2025 at 9:36 PM
A free version just posted—courtesy of #Nature.
Lipidomics (via #XCMS / #METLIN) reveals α-tocopherol (vitamin E) as a key player in ferroptosis resistance in cancer.
t.co/HMJSLuTAnM
#Lipidomics #CancerResearch #Ferroptosis #VitaminE
Lipidomics (via #XCMS / #METLIN) reveals α-tocopherol (vitamin E) as a key player in ferroptosis resistance in cancer.
t.co/HMJSLuTAnM
#Lipidomics #CancerResearch #Ferroptosis #VitaminE
Lipidomics (& #METLIN) reveal a metabolic vulnerability in tumors @Nature doi.org/10.1038/s415...
Tumors don’t just synthesize their own lipids—they scavenge antioxidant-rich lipoproteins. @JaviGBermudez with our lab's lipidomics uncover how this can be used to impair tumor growth
Tumors don’t just synthesize their own lipids—they scavenge antioxidant-rich lipoproteins. @JaviGBermudez with our lab's lipidomics uncover how this can be used to impair tumor growth
June 17, 2025 at 8:20 PM
Lipidomics (& #METLIN) reveal a metabolic vulnerability in tumors @Nature doi.org/10.1038/s415...
Tumors don’t just synthesize their own lipids—they scavenge antioxidant-rich lipoproteins. @JaviGBermudez with our lab's lipidomics uncover how this can be used to impair tumor growth
Tumors don’t just synthesize their own lipids—they scavenge antioxidant-rich lipoproteins. @JaviGBermudez with our lab's lipidomics uncover how this can be used to impair tumor growth
An AI BioSync rendition of METLIN 960K as a dot matrix. Celebrating the creation of METLIN with 960,000 molecular standards, and going live in its original classic form - reengineered.
🔗 Sign in for access: metlin.scripps.edu/auth-login.h...
📖 Read more: DOI: 10.1002/ansa.70012
🔗 Sign in for access: metlin.scripps.edu/auth-login.h...
📖 Read more: DOI: 10.1002/ansa.70012
May 30, 2025 at 1:39 PM
An AI BioSync rendition of METLIN 960K as a dot matrix. Celebrating the creation of METLIN with 960,000 molecular standards, and going live in its original classic form - reengineered.
🔗 Sign in for access: metlin.scripps.edu/auth-login.h...
📖 Read more: DOI: 10.1002/ansa.70012
🔗 Sign in for access: metlin.scripps.edu/auth-login.h...
📖 Read more: DOI: 10.1002/ansa.70012
At least a partial explanation for all the unidentifiable peaks we see in LC/MS/MS experiments of small molecules. More details on the experiments and how ISF determinations were made at doi.org/10.1002/ansa... and doi.org/10.1038/s422...
May 18, 2025 at 2:28 PM
At least a partial explanation for all the unidentifiable peaks we see in LC/MS/MS experiments of small molecules. More details on the experiments and how ISF determinations were made at doi.org/10.1002/ansa... and doi.org/10.1038/s422...
Unexpected growth on the #METLIN front, now reaching 960K molecular standards with MS/MS natural product additions. 960K METLIN currently available online via XCMS-METLIN. xcmsonline.scripps.edu
@Molsystbio doi.org/10.1038/s443...
@Molsystbio doi.org/10.1038/s443...
April 4, 2025 at 1:22 PM
Unexpected growth on the #METLIN front, now reaching 960K molecular standards with MS/MS natural product additions. 960K METLIN currently available online via XCMS-METLIN. xcmsonline.scripps.edu
@Molsystbio doi.org/10.1038/s443...
@Molsystbio doi.org/10.1038/s443...
Krakatoa doesn't have to just mean violent destruction. Close to real-time proteeomics was achieved via a combined effort between @CedarsSinai and Cinder with their unique hypothermophile enzyme "Krakatoa"
pubs.acs.org/doi/10.1021/...
pubs.acs.org/doi/10.1021/...
Toward Real-Time Proteomics: Blood to Biomarker Quantitation in under One Hour
Multistep multihour tryptic proteolysis has limited the utility of bottom-up proteomics for cases that require immediate quantitative information. The power of proteomics to quantify biomarkers of hea...
pubs.acs.org
March 21, 2025 at 1:26 PM
Krakatoa doesn't have to just mean violent destruction. Close to real-time proteeomics was achieved via a combined effort between @CedarsSinai and Cinder with their unique hypothermophile enzyme "Krakatoa"
pubs.acs.org/doi/10.1021/...
pubs.acs.org/doi/10.1021/...
“Because they wouldn’t let me give it away”
my answer when people ask why did I not publish AMMS with a publishing house.
Free PDF at Scripps Research:
masspec.scripps.edu/about/mass-s...
Royalty-free print version at Amazon ($15.08):
a.co/d/8dEWO8a
my answer when people ask why did I not publish AMMS with a publishing house.
Free PDF at Scripps Research:
masspec.scripps.edu/about/mass-s...
Royalty-free print version at Amazon ($15.08):
a.co/d/8dEWO8a
February 3, 2025 at 12:17 AM
“Because they wouldn’t let me give it away”
my answer when people ask why did I not publish AMMS with a publishing house.
Free PDF at Scripps Research:
masspec.scripps.edu/about/mass-s...
Royalty-free print version at Amazon ($15.08):
a.co/d/8dEWO8a
my answer when people ask why did I not publish AMMS with a publishing house.
Free PDF at Scripps Research:
masspec.scripps.edu/about/mass-s...
Royalty-free print version at Amazon ($15.08):
a.co/d/8dEWO8a
AMMS 2025 book is live, the PDF just became available, and you can freely download the entire book here...
masspec.scripps.edu/about/mass-s...
Two new chapters, new sections, and refinements throughout.
The royalty-free print version of #AMMS 2025 will be available on Amazon next week.
masspec.scripps.edu/about/mass-s...
Two new chapters, new sections, and refinements throughout.
The royalty-free print version of #AMMS 2025 will be available on Amazon next week.
January 29, 2025 at 2:54 PM
AMMS 2025 book is live, the PDF just became available, and you can freely download the entire book here...
masspec.scripps.edu/about/mass-s...
Two new chapters, new sections, and refinements throughout.
The royalty-free print version of #AMMS 2025 will be available on Amazon next week.
masspec.scripps.edu/about/mass-s...
Two new chapters, new sections, and refinements throughout.
The royalty-free print version of #AMMS 2025 will be available on Amazon next week.
The latest version of Activity Metabolomics and Mass Spectrometry (AMMS 2025) is now in the proof stage. AMMS 2025 has two new chapters, lipids, and a lot of polishing. Still free as a PDF, and as royalty-free print version on Amazon.
Coming as soon as we get the proofs (and are happy with them).
Coming as soon as we get the proofs (and are happy with them).
January 24, 2025 at 8:22 PM
The latest version of Activity Metabolomics and Mass Spectrometry (AMMS 2025) is now in the proof stage. AMMS 2025 has two new chapters, lipids, and a lot of polishing. Still free as a PDF, and as royalty-free print version on Amazon.
Coming as soon as we get the proofs (and are happy with them).
Coming as soon as we get the proofs (and are happy with them).
Monday morning session on June 2nd at ASMS will include
"Metabolomics & Lipidomics"
Please submit your abstract to this session, as I am looking forward to introducing the latest in metabolomic and lipidomic technology developments, and their applications.
asms.org/conferences/...
"Metabolomics & Lipidomics"
Please submit your abstract to this session, as I am looking forward to introducing the latest in metabolomic and lipidomic technology developments, and their applications.
asms.org/conferences/...
January 18, 2025 at 11:30 PM
Monday morning session on June 2nd at ASMS will include
"Metabolomics & Lipidomics"
Please submit your abstract to this session, as I am looking forward to introducing the latest in metabolomic and lipidomic technology developments, and their applications.
asms.org/conferences/...
"Metabolomics & Lipidomics"
Please submit your abstract to this session, as I am looking forward to introducing the latest in metabolomic and lipidomic technology developments, and their applications.
asms.org/conferences/...
The future of untargeted analysis is closer than we think. Could #AI predict metabolites that are not yet known to exist? #ML combined with #metabolomics/#lipidomics is redefining how we #Scripps are performing discovery using #METLIN's massive dataset & AI's power, the possibilities are intriguing
January 7, 2025 at 2:56 PM
The future of untargeted analysis is closer than we think. Could #AI predict metabolites that are not yet known to exist? #ML combined with #metabolomics/#lipidomics is redefining how we #Scripps are performing discovery using #METLIN's massive dataset & AI's power, the possibilities are intriguing
The central message behind our two recent papers in @NatMetabolism @MolSystBiol
•• If you can’t identify it with XCMS-METLIN,
highly likely it is ISF (in-source fragmentation) ••
Both papers are open access
www.nature.com/articles/s42...
www.embopress.org/doi/full/10....
•• If you can’t identify it with XCMS-METLIN,
highly likely it is ISF (in-source fragmentation) ••
Both papers are open access
www.nature.com/articles/s42...
www.embopress.org/doi/full/10....
December 4, 2024 at 3:57 PM
The central message behind our two recent papers in @NatMetabolism @MolSystBiol
•• If you can’t identify it with XCMS-METLIN,
highly likely it is ISF (in-source fragmentation) ••
Both papers are open access
www.nature.com/articles/s42...
www.embopress.org/doi/full/10....
•• If you can’t identify it with XCMS-METLIN,
highly likely it is ISF (in-source fragmentation) ••
Both papers are open access
www.nature.com/articles/s42...
www.embopress.org/doi/full/10....
The simplicity of precursor ion filtering combined with MS/MS matching to deconvolve data on XCMS-METLIN's 935K+ molecular standards @MolSystBiol doi.org/10.1038/s443...
XCMS-METLIN local now available at massconsortium.com
XCMS-METLIN local now available at massconsortium.com
November 26, 2024 at 10:44 PM
The simplicity of precursor ion filtering combined with MS/MS matching to deconvolve data on XCMS-METLIN's 935K+ molecular standards @MolSystBiol doi.org/10.1038/s443...
XCMS-METLIN local now available at massconsortium.com
XCMS-METLIN local now available at massconsortium.com
Twenty years in the making, the #XCMS-METLIN integrated platform is now available with the complete #METLIN MS/MS 935K+ molecular standards database.
Available as a local version on your own personal computer.
For information visit massconsortium.com
Available as a local version on your own personal computer.
For information visit massconsortium.com
November 22, 2024 at 7:16 PM
Twenty years in the making, the #XCMS-METLIN integrated platform is now available with the complete #METLIN MS/MS 935K+ molecular standards database.
Available as a local version on your own personal computer.
For information visit massconsortium.com
Available as a local version on your own personal computer.
For information visit massconsortium.com