NMR Sample Manager for Topspin records sample information alongside your NMR experiments. We've made a one-page cheat sheet with commands and key features that you can print and put beside your spectrometers. Feedback very welcome!


nmr-samples.github.io/topspin/quic...

We’ve made an online version of NMR Sample Manager for viewing and annotating sample metadata outside TopSpin. It reads and writes the same JSON format and runs in Chrome or Edge. There’s still no server, all data remains private on your own computer. #nmrchat

nmr-samples.github.io/online/

We've been testing this internally at UCL for several months (thanks @nickynak3.bsky.social!). Thanks also to the NMR centre at the Crick for additional testing.

The schema is an early release. I'd welcome input from the community on what information matters. Try it out and get involved! 5/

GitHub - nmr-samples/schema: JSON schema definitions for NMR sample metadata, providing a standardised format for recording sample conditions JSON schema definitions for NMR sample metadata, providing a standardised format for recording sample conditions - nmr-samples/schema

The metadata format is defined by a versioned JSON schema (v0.1.0) covering solution and solid-state NMR. The goal is an open community standard for sample-level metadata that supports FAIR data practices. #FAIRdata 4/

github.com/nmr-samples/schema

Screenshot of NMR Sample Manager for Topspin showing the experiment timeline view

NMR Sample Manager for TopSpin (v3+) provides replacements for ij, ej, and sx that capture sample info at injection. The 'samples' command opens an editor, timeline and searchable catalogue. Check experiment times and SampleJet positions even without annotations. 3/

nmr-samples.github.io/topspin/

Screenshot of NMR Sample Manager for Topspin showing sample and buffer compositions.

It's designed to be lightweight so all fields are optional – record as much or as little as you need. There's no server or database, so sample metadata is as private and secure as your raw experimental data. 2/

We've been developing NMR Samples, a set of open-source tools for recording sample information like composition, concentrations, labelling, buffers, tube or rotor details, as human-readable JSON files alongside experimental data directories. #nmrchat #openscience

nmr-samples.github.io 1/

We are RECRUITING for maternity cover for our NMR facility at the UCL School of Pharmacy - expected from April until February. Come and join us! Details below, feel free to reach out to me informally for more information. Closing date *9 March*.

Weird. Is the problem happening at the same point each time or is it random? If it’s helpful you could test with my sequence (raw.githubusercontent.com/chriswaudby/...) - though the code looks very similar.

What’s your direct TD? Try running with digital acquisition mode instead of baseopt? It uses less memory on the console. Is there a long enough delay for disk access in the sequence? It’s normally 30ms.

PhD student Sophia taking us all through the principles of relaxation dispersion in our group meeting this morning 🧲 #nmrchat @ucllifesciences.bsky.social

Affinity-selected peptide ligands specifically bind i-motif DNA and modulate c-Myc gene expression Abstract. c-Myc is an oncogene that is dysregulated in ∼70% of cancers. Its multifaceted function complicates effective drug targeting of the protein. i-Mo

Dr Chris Morris and I have a new paper in Nucleic Acids Research.

This paper has been a long time in the making & was affected by COVID so we are proud to have it published!

@shozebhaider.bsky.social
@effrosynialexandr.bsky.social
@chriswaudby.bsky.social

academic.oup.com/nar/article/...

So excited that our lab's first home-grown paper is now available on ChemRxiv!

Kinetic NMR screening: rapidly quantifying fast ligand dissociation in fragment mixtures using ¹⁹F relaxation dispersion | doi.org/10.26434/che... 🧲🧪

It was recorded so I think so - will let you know!

Celebrating the submission of my lab’s first fully home-grown paper 🥂 Appearing on @chemrxiv.org soon!

Looking forward to giving a webinar tomorrow with @nickynak3.bsky.social about our efforts to establish a 19F NMR fragment screening platform at UCL. Register below and join us to find out more!

Friday 19th September, 2pm (UK)
www.eventbrite.co.uk/e/webinar-fr... #NMRchat #NMR @ucltro.bsky.social

Many congratulations Mirek and Tomáš - it was a pleasure to be a part of the day and I’ve come away knowing a lot more about Wnt!

The science marathon continues. 🏃
Straight off #EBBM2025, BryjaLab is co-organizing with Tripsianes’ lab at @ceitec.eu the Milestone Minisymposium on Cell Signalling, kicking off today with great talks by @chriswaudby.bsky.social & @michaelranes.bsky.social. More talks & two PhD defenses tomorrow 🎓

NMR TITAN user survey This survey aims to assess the impact of NMR TITAN on biomolecular research and identify priorities for future development. The form should take approximately 5 minutes to complete. Your responses may...

I’m carrying out a short survey of NMR TITAN users - if you’ve made use of this tool in your research, or have suggestions for its future development, I’d be grateful for your input: forms.gle/MMXYwSozszhi... #nmrchat

Thrilled to be at the opening of the UK’s first 1.2 GHz NMR spectrometer at Warwick University, soon to be followed by a second in Birmingham! A huge investment in the NMR community from @ukri.org - I can’t wait to collect my first spectra and see what new discoveries will emerge! #nmrchat

Webinar: Fragment Screening using 19F NMR at the UCL School of Pharmacy Join Dr Nikita Harvey and Dr Christopher Waudby to delve into the subject and interact with research fellows.

Fragment Screening using 19F NMR at the UCL School of Pharmacy: Principles, Practice, and Applications
Date: Friday 19 Sep, 2-3pm
Speaker: Dr Nikita Harvey, Specialist Services Manager (NMR); Dr Christopher Waudby, Lecturer in Biomolecular NMR at the School of Pharmacy
✅Register now: bit.ly/4lpBftT

26 July ❤️

Two Bruker engineers installing the cooling rack on the SamplePro Tube liquid handler

Bruker SamplePro Tube liquid handler with the new cooling rack installed. The cover is open and the robot is lit by a blue LED strip.

Today we're having a cooling/heating rack installed into our NMR liquid handling robot! This should help keep protein and DNA samples stable during prep for our 19F fragment screening service #NMRchat

www.ucl.ac.uk/pharmacy/abo...

This is a great opportunity to join our group as PhD student to investigate the role(s) of intrinsically disordered proteins in biomedicine !

I'll be performing in the UCL Chamber Music Club's next concert, 5.30 pm on Wed 4th Dec. Come and join us for a programme of piano music for 2 and 4 hands spanning three continents. Admission is free and open to all.

www.ucl.ac.uk/chamber-musi...

Pushed a new update to NMRTools.jl this afternoon, with some bug fixes and improved compatibility with Windows files.

Find out more at: waudbylab.org/NMRTools.jl/...

🧲 #julia

Bluesky is really taking off with STEM academics across UCL, so I thought it was time we had our own Starter Pack

#academicsky #chemsky #stem #sciencesky #research #chemeng

go.bsky.app/9ZnMnCd

Looking forward to a seminar this Thursday (9 Nov) from Xavier Salvatella, IRB Barcelona:

“Kinetic stabilization of translation-repression condensates by a neuron-specific microexon”.

Gavin de Beer LT, Anatomy Building, UCL, 1-2pm.

#NMRchat 🧪

Discovery of a selective and biologically active low-molecular weight antagonist of human interleuki... Interleukin-1β is a pro-inflammatory cytokine of medical importance. Here the authors describe the discovery of a low-molecular weight compound that antagonizes hIL-1β function in cells, demonstrati...

Looking forward to presenting this beautiful paper from Uli Hommel and colleagues at Novartis as a case study in biomolecular NMR to our MSc Drug Discovery students this afternoon. 🧪 #NMR

In Science this week, Rafal Klajn and collaborators use visible light and spatial constraints to build up the disfavored azobenzene isomer

Chemsky 🧪

www.science.org/doi/full/10....