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...

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....

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/...

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

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

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

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

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...

“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

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.

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).

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/...

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....

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

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