Adolfo Botana

IQS-URL en Barcelona será la sede de la primera escuela práctica de resonancia magnética nuclear / IQS-URL in Barcelona will be the headquarters of the first practical school of nuclear magnetic resonance @jeoleurope.bsky.social www.rrhhpress.com/desarrollo/6... #NMRnews #NMRchat 🧲

Molecular Drawing in JASON YouTube video by JEOL JASON NMR Software

www.youtube.com/watch?v=wkuQ...
JASON can be used for drawing molecules, NMR prediction, etc.

We are pleased to announce the launch of the 1st School for Practical Insights in NMR (SPINMR).
📅 21-23 January 2026
📌 IQS Barcelona
A scientific gathering event dedicated to real-world applications and the practical aspects of #NMR.
Register here 👉 lnkd.in/eip9Yn3j

My dream come true! 🌟🤩 our new 600 MHz NMR is finally here! 🤯
I really can't believe it! This is a huge technological leap for the region, for the UCLM and for all research, including my group's! 🙌
I feel so thankful 🙏 @erc.europa.eu @uclm.es @gobjccm.bsky.social
Never stop dreaming! 💫

From NMR to AI: Do We Need 1H NMR Experimental Spectra to Obtain High-Quality logD Prediction Models? This study presents a novel approach to 1H NMR-based machine learning (ML) models for predicting logD using computer-generated 1H NMR spectra. Building on our previous work, which integrated experimental 1H NMR data, this study addresses key limitations associated with experimental measurements, such as sample stability, solvent variability, and extensive processing, by replacing them with fully computational workflows. Benchmarking across various density functional theory (DFT) functionals and basis sets highlighted their limitations, with DFT-based models showing relatively high RMSE values (average CHI logD of 1.12, lowest at 0.96) and extensive computational demands, limiting their usefulness for large-scale predictions. In contrast, models trained on predicted 1H NMR spectra by NMRshiftDB2 and JEOL JASON achieved RMSE values as low as 0.76, compared to 0.88 for experimental spectra. Further analysis revealed that mixing experimental and predicted spectra did not enhance accuracy, underscoring the advantage of homogeneous datasets. Validation with external datasets confirmed the robustness of our models, showing comparable performance to commercial software like Instant JChem, thus underscoring the reliability of the proposed computational workflow. Additionally, using normalized RMSE (NRMSE) proved essential for consistent model evaluation across datasets with varying data scales. By eliminating the need for experimental input, this workflow offers a widely accessible, computationally efficient pipeline, setting a new standard for ML-driven chemical property predictions without experimental data constraints.

Leniak et al. show that predicted 1H NMR spectra can outperform experimental data for logD modeling. By training Gradient Boosting on simulated vs. real spectra, they find fully generated sets often yield the most accurate lipophilicity predictions. pubs.acs.org/doi/full/10....

If you enjoy tinkering with NMR, this NMR applications position based in UK may be for you: www.jeoluk.com/Careers
#chemjobs #ukchemjobs #chemsky #NMR #NMRchat

JEOL UK is hiring a new NMR applications specialist to be based in our newly refurbished NMR demonstration laboratory in Welwyn Garden City.
A full description of the post is available at www.jeoluk.com/Careers
For any queries, you can drop me a message.
#NMR #NMRchat

This Wednesday 22 at 4 PM CET Arkadiusz Leniak from Celon Pharma will talk about how to predict physicochemical properties such as logD using NMR spectra and machine learning. Register at register.gotowebinar.com/register/728...

#nmr #nmrchat #chemsky #nmrevents

High resolution solid-state NMR of half-integer quadrupolar nuclei | Events・Seminars・Webinars | JEOL Ltd. JEOL’s Events・Seminars・Webinars - High resolution solid-state NMR of half-integer quadrupolar nuclei. JEOL is a global leader in TEM, SEM, NMR, MS and other.scientific/medical/semiconductor/industrial...

The recording of the #NMR webinar about High resolution solid-state NMR of half-integer quadrupolar nuclei is now available at www.jeol.com/events_semin... #NMRchat

Frontiers | Explorations of the chemical constitution and aqueous solution status of caries-arresting silver(I)-diammine fluoride and silver(I)-fluoride products using high-resolution 19F NMR analysis... IntroductionSilver(I)-diammine fluoride (SDF) and silver(I)-fluoride (SF) complexes have been successfully employed for the arrest of dental caries for many ...

We found this when looking at silver fluoride, it was etching the borosilicate from the tube: doi.org/10.3389/froh...

Boron Isotope Effects in Fluorine NMR Spectra In previous posts on this BLOG, examples of  1 H/ 2 H and 12 C/ 13 C isotope effects were discussed.  The figure below shows an example o...

I'll point out as well that anyone looking at toothpastes or similar products may find in some instances other peaks, the ones shown in this other blogpost: u-of-o-nmr-facility.blogspot.com/2017/08/boro...

Pumping iron 🎈

Movies from Past JEOL Webinars | Events / Seminars | JEOL Ltd. JEOL’s events/seminar information. JEOL is a global leader in TEM, SEM, NMR, MS and other.scientific/medical/semiconductor/industrial instruments.

I expect the recording to be available soon along with the other NMR webinars at www.jeol.com/events_semin...

Quality Control with BeautifulJASON: SBR analysis using ISO 21561 Repeating analysis of the same type of samples, as typically needed in quality control, is tedious and time consuming. BeautifulJASON provides the framework to speed up these tasks to the point that t...

I have just posted about how to automate #NMR analyses for quality control using JEOL JASON. In this case I evaluate a synthetic rubber, but the same principles can be used to automate other procedures.
www.jeoljason.com/2024/12/02/q...

Tomorrow's webinar on NMR of quadrupolar nuclei