Adolfo Botana
@abotana.bsky.social
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NMR applications scientist @ JEOL
reposted by
Adolfo Botana
JEOL EUROPE
4 months ago
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
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reposted by
Adolfo Botana
Carlos Romero-Nieto
7 months ago
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! 💫
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reposted by
Adolfo Botana
Jorge Bravo Abad
8 months ago
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....
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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.
https://pubs.acs.org/doi/full/10.1021/acs.jcim.4c02145
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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
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Careers at JEOL (U.K.) LTD.
https://www.jeoluk.com/Careers
9 months ago
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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
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Careers at JEOL (U.K.) LTD.
https://www.jeoluk.com/Careers
10 months ago
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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
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https://register.gotowebinar.com/register/728..
10 months ago
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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
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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...
https://www.jeol.com/events_seminars/seminars/20241002.12098.php
10 months ago
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reposted by
Adolfo Botana
Luca Fusaro
12 months ago
Pumping iron 🎈
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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...
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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...
https://www.jeoljason.com/2024/12/02/quality-control-with-beautifuljason-automatic-analysis-of-styrene-butadiene-rubber/
12 months ago
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Tomorrow's webinar on NMR of quadrupolar nuclei
add a skeleton here at some point
12 months ago
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