The elucidated structure of asperjinone, a natural product isolated from thermophilic Aspergillus terreus, was revised using the expert system Structure Elucidator. The reliability of the revised structure was confirmed using 180 structures containing the (3,3-dimethyloxiran-2-yl)methyl fragment as a basis for comparison and whose chemical shifts contradict the suggested structure.
Synthesis, characterization, in vitro cytotoxic and antioxidant activities of...ijperSS
ABSTRACT
A series of novel (Z)-3-(2-(4-(2-oxo-2H-chromen-3-yl) thiazol-2-yl-)hydrazono)indolin-2-one (8a-8d, 9) were synthesized with various substituted indole derivatives. Structures of the newly synthesized compounds were elucidated by FT-IR, 1H-NMR, 13C-NMR and API-ES Mass spectral data. The in vitro cytotoxic activities of the complexes measurement against the human cancer T-lymphocyte cell lines. In vitro evaluation of these title complexes revealed cytotoxicity from 6.8-18µg/mL against CEM, 9.2-21µg/mL against L1210, 10-19µg/mL against Molt4/C8, 8-12µg/mL against HL60 and 8-16µg/mL against BEL7402. Coumarin derivatives 8c and 8d showed that quite significant anticancer activities. The antioxidant activity of the synthesized compounds was evaluated by DPPH scavenging method. Compounds 8c, 8d and 9 showed significant antioxidant activity compared with that of standard drug, ascorbic acid.
Key words: Coumarin, DPPH, Cytotoxic activity.
The IOSR Journal of Pharmacy (IOSRPHR) is an open access online & offline peer reviewed international journal, which publishes innovative research papers, reviews, mini-reviews, short communications and notes dealing with Pharmaceutical Sciences( Pharmaceutical Technology, Pharmaceutics, Biopharmaceutics, Pharmacokinetics, Pharmaceutical/Medicinal Chemistry, Computational Chemistry and Molecular Drug Design, Pharmacognosy & Phytochemistry, Pharmacology, Pharmaceutical Analysis, Pharmacy Practice, Clinical and Hospital Pharmacy, Cell Biology, Genomics and Proteomics, Pharmacogenomics, Bioinformatics and Biotechnology of Pharmaceutical Interest........more details on Aim & Scope).
All manuscripts are subject to rapid peer review. Those of high quality (not previously published and not under consideration for publication in another journal) will be published without delay.
This Journal publishes original research work that contributes significantly to further the scientific knowledge in pharmacy.
Abstract
A small set of amphetamines has been analyzed by gas chromatography (GC) high-resolution time-of-flight mass spectrometry (TOFMS) using a microplasma photoionization (MPPI) soft-ionization source. This plasma-based, wavelength selectable ionization source enables ionization of the test compounds and their corresponding derivatives at ~8-12 eV that is a softer alternative to electron ionization at 70 eV. Three plasma gases were used in this study: Xe plasma that emits photons at resonance lines of 9.57 eV and 8.44 eV; Kr plasma at 10.63 eV and 10.02 eV, and Ar plasma at 11.82 eV and 11.61 eV. Derivatization of the test compounds with trifluoroacetic anhydride and α-methoxy-α-(trifluoromethyl)-phenylacetyl pyrazole was evaluated because the MPPI mass spectra of the underivatized amphetamines yield primarily iminium ions, which make the identification of the test compounds by GC-TOFMS inconclusive. The MPPI mass spectra of the TFA-derivatized amphetamines yield abundant molecular ions, when using Xe as plasma gas, and enough fragment ions with the Ar plasma that can help in formula generation. The structure elucidation of two "known unknowns" designer drugs using this "tunable" soft-ionization source and a high-resolution TOF mass spectrometer is presented in this study.
Cooperative learning in science education is addressed in this article. How students use a very relevant topic of anti-cancer agents, and the novel technique of (Heteronuclear single Quantum Correllation Spectroscopy )2D -HSQC FT-NMR to organize spectra data is shown. Here, undergraduates become familiar with making plots of 1H FT-NMR and 13C FT-NMR , learning FT-NMR data processing (spinworks) and also use Chemdraw NMR to present data take with a Varian 600 MHz FT-NMR spectrometer.
This review considers the application of CASE systems to a series of examples in which the original structures were later revised. We demonstrate how the chemical structure could be correctly elucidated if 2D NMR data were available and the expert system Structure Elucidator was employed. We will also demonstrate that if only 1D NMR spectra from the published articles were used then simply the empirical calculation of 13C chemical shifts for the hypothetical structures frequently enables a researcher to realize that the structural hypothesis is likely incorrect. We also analyze a number of erroneous structural suggestions made by highly qualified and skilled chemists. The investigation of these mistakes is very instructive and has facilitated a deeper understanding of the complicated logical-combinatorial process for deducing chemical structures.
Doing more with less resources used to be a situation common just for academic scientists. This is unfortunately still true for academics but we are seeing others facing many of the same challenges. With the squeeze on budgets and cost cutting resulting from recent worldwide economic challenges, the failure of many drugs to make it through the pipeline to the market, and the increasing costs associated with the drug development process, we are now seeing in the pharmaceutical industry a dramatic shift, perhaps belatedly, to have to accommodate similar challenges of doing more with less
As scientists we now have online a number of domain specific databases in chemistry for us to use. While there are hundreds of these “compound databases” available for us to access there are very few developed with the concerns of the analytical scientist in mind. ChemSpider is a free resource from the Royal Society of Chemistry hosting over 28 million chemicals from over 400 data sources and is already utilized by the mass spectrometry community in particular to aid in the process of structure verification. This presentation will give an overview of how ChemSpider has become one of the internets’ primary resources for chemists providing access to chemicals, experimental and predicted properties, patents, publications and analytical data and ultimately acting as a structure-centric hub. The importance of programming interfaces to allow for integration and how the primary mass spectrometry vendors are already utilizing ChemSpider will be discussed. The progress towards providing a dereplication platform for natural products using a combination of mass spectrometry and NMR spectroscopy data will be outlined and the path forward to a fully chemical structure-enabled internet and the importance of data interchange standards to enable this will be discussed.
Synthesis, characterization, in vitro cytotoxic and antioxidant activities of...ijperSS
ABSTRACT
A series of novel (Z)-3-(2-(4-(2-oxo-2H-chromen-3-yl) thiazol-2-yl-)hydrazono)indolin-2-one (8a-8d, 9) were synthesized with various substituted indole derivatives. Structures of the newly synthesized compounds were elucidated by FT-IR, 1H-NMR, 13C-NMR and API-ES Mass spectral data. The in vitro cytotoxic activities of the complexes measurement against the human cancer T-lymphocyte cell lines. In vitro evaluation of these title complexes revealed cytotoxicity from 6.8-18µg/mL against CEM, 9.2-21µg/mL against L1210, 10-19µg/mL against Molt4/C8, 8-12µg/mL against HL60 and 8-16µg/mL against BEL7402. Coumarin derivatives 8c and 8d showed that quite significant anticancer activities. The antioxidant activity of the synthesized compounds was evaluated by DPPH scavenging method. Compounds 8c, 8d and 9 showed significant antioxidant activity compared with that of standard drug, ascorbic acid.
Key words: Coumarin, DPPH, Cytotoxic activity.
The IOSR Journal of Pharmacy (IOSRPHR) is an open access online & offline peer reviewed international journal, which publishes innovative research papers, reviews, mini-reviews, short communications and notes dealing with Pharmaceutical Sciences( Pharmaceutical Technology, Pharmaceutics, Biopharmaceutics, Pharmacokinetics, Pharmaceutical/Medicinal Chemistry, Computational Chemistry and Molecular Drug Design, Pharmacognosy & Phytochemistry, Pharmacology, Pharmaceutical Analysis, Pharmacy Practice, Clinical and Hospital Pharmacy, Cell Biology, Genomics and Proteomics, Pharmacogenomics, Bioinformatics and Biotechnology of Pharmaceutical Interest........more details on Aim & Scope).
All manuscripts are subject to rapid peer review. Those of high quality (not previously published and not under consideration for publication in another journal) will be published without delay.
This Journal publishes original research work that contributes significantly to further the scientific knowledge in pharmacy.
Abstract
A small set of amphetamines has been analyzed by gas chromatography (GC) high-resolution time-of-flight mass spectrometry (TOFMS) using a microplasma photoionization (MPPI) soft-ionization source. This plasma-based, wavelength selectable ionization source enables ionization of the test compounds and their corresponding derivatives at ~8-12 eV that is a softer alternative to electron ionization at 70 eV. Three plasma gases were used in this study: Xe plasma that emits photons at resonance lines of 9.57 eV and 8.44 eV; Kr plasma at 10.63 eV and 10.02 eV, and Ar plasma at 11.82 eV and 11.61 eV. Derivatization of the test compounds with trifluoroacetic anhydride and α-methoxy-α-(trifluoromethyl)-phenylacetyl pyrazole was evaluated because the MPPI mass spectra of the underivatized amphetamines yield primarily iminium ions, which make the identification of the test compounds by GC-TOFMS inconclusive. The MPPI mass spectra of the TFA-derivatized amphetamines yield abundant molecular ions, when using Xe as plasma gas, and enough fragment ions with the Ar plasma that can help in formula generation. The structure elucidation of two "known unknowns" designer drugs using this "tunable" soft-ionization source and a high-resolution TOF mass spectrometer is presented in this study.
Cooperative learning in science education is addressed in this article. How students use a very relevant topic of anti-cancer agents, and the novel technique of (Heteronuclear single Quantum Correllation Spectroscopy )2D -HSQC FT-NMR to organize spectra data is shown. Here, undergraduates become familiar with making plots of 1H FT-NMR and 13C FT-NMR , learning FT-NMR data processing (spinworks) and also use Chemdraw NMR to present data take with a Varian 600 MHz FT-NMR spectrometer.
This review considers the application of CASE systems to a series of examples in which the original structures were later revised. We demonstrate how the chemical structure could be correctly elucidated if 2D NMR data were available and the expert system Structure Elucidator was employed. We will also demonstrate that if only 1D NMR spectra from the published articles were used then simply the empirical calculation of 13C chemical shifts for the hypothetical structures frequently enables a researcher to realize that the structural hypothesis is likely incorrect. We also analyze a number of erroneous structural suggestions made by highly qualified and skilled chemists. The investigation of these mistakes is very instructive and has facilitated a deeper understanding of the complicated logical-combinatorial process for deducing chemical structures.
Doing more with less resources used to be a situation common just for academic scientists. This is unfortunately still true for academics but we are seeing others facing many of the same challenges. With the squeeze on budgets and cost cutting resulting from recent worldwide economic challenges, the failure of many drugs to make it through the pipeline to the market, and the increasing costs associated with the drug development process, we are now seeing in the pharmaceutical industry a dramatic shift, perhaps belatedly, to have to accommodate similar challenges of doing more with less
As scientists we now have online a number of domain specific databases in chemistry for us to use. While there are hundreds of these “compound databases” available for us to access there are very few developed with the concerns of the analytical scientist in mind. ChemSpider is a free resource from the Royal Society of Chemistry hosting over 28 million chemicals from over 400 data sources and is already utilized by the mass spectrometry community in particular to aid in the process of structure verification. This presentation will give an overview of how ChemSpider has become one of the internets’ primary resources for chemists providing access to chemicals, experimental and predicted properties, patents, publications and analytical data and ultimately acting as a structure-centric hub. The importance of programming interfaces to allow for integration and how the primary mass spectrometry vendors are already utilizing ChemSpider will be discussed. The progress towards providing a dereplication platform for natural products using a combination of mass spectrometry and NMR spectroscopy data will be outlined and the path forward to a fully chemical structure-enabled internet and the importance of data interchange standards to enable this will be discussed.
At RSC we are involved with a number of projects utilizing components of Advanced Chemistry Development software including nomenclature, physchem prediction and spectroscopy integration. This presentation was given at a small ACD/Labs user meeting in Loughborough, England in February 2013. An associated movie is available on YouTube here: http://youtu.be/2kAsyRU7lRg
Mobile hardware and software technology continues to evolve very rapidly and presents drug discovery scientists with new platforms for accessing data and performing data analysis. Smartphones and tablet computers can now be used to perform many of the operations previously addressed by laptops or desktop computers. Although the smaller screen sizes and requirements for touch screen manipulation can present user interface design challenges, especially with chemistry related applications, these limitations are driving innovative solutions. In this early review of the topic, we collectively present our diverse experiences as software developer, chemistry database expert and naïve user, in terms of what mobile platforms may provide to the drug discovery chemist in the way of apps in the future as this disruptive technology takes off.
I spent the weekend working on a new experiment to show at my kids school. Because of my experience with Nuclear Magnetic Resonance I wondered whether or not magnetic seeding of the hydration spheres would facilitate their growth. Using the BEMEWS catalyst and commercial borax as the materials I got spectacular results...but I need to figure out now how to extend the lifetime of the spheres now!
Oportunidades de mercado para el sector de Gas Licuado de Petróleo –GLP- en C...Andesco
Gonzalo Gil, Gerente General Inversiones del Nordeste – Grupo Abastible Chile
Congreso Andesco de Servicios Públicos y TIC 14º Nacional y 5º Internacional, Cartagena Colombia, Junio 27, 28 y 29 de 2012
Regulación inteligente de la presión: método eficaz para el control de pérdid...Andesco
Fabio Garzón, Consultor i2O Water
Congreso Andesco de Servicios Públicos y TIC 14º Nacional y 5º Internacional, Cartagena Colombia, Junio 27, 28 y 29 de 2012
Política de Transformación Productiva para la mayor competitividad ante los TLCAndesco
Camilo Enciso Vanegas, Director de marco normativo y Regulación - Programa de Transformación Productiva de Mincomercio-Bancoldex
Jornada Académica Andesco
“Retos y Oportunidades del Tratado de Libre Comercio –TLC- entre Colombia y
Estados Unidos para el sector de Servicios Públicos Domiciliarios y TIC”
Expectativas y realidades en el proceso de integración del mercado de valores latinoamericano
Dr. Alberto Velandia, Vicepresidente Jurídico - Bolsa de Valores de Colombia
Совместная статья с проф. Коттоном про статистическое разупорядочение фрагментов в кластерных соединениях (первое соединение с разупорядочением и по катиону и по аниону)
The cholesteric liquid-crystal poly[oxycarbonyl-1,4-phenylene-oxy-1,4 terephthaloyl-oxy-1,4-phenylenecarbonyloxy(
1,2-dodecane)] [C34H36O8]n, named PTOBDME, synthesized by polycondensation reaction from
equimolar quantities of TOBC and the racemic mixture of glycol (R-S-1,2 dodecanediol), exhibits unexpected
optical activity and chiral morphology. The structure of racemic-PTOBDME, under different polymerization
kinetics conditions, is analyzed by conventional NMR techniques and compared with those of polymer
enantiomers R-PTOBDME and S-PTOBDME obtained starting R(+)1,2 and S(-)1,2-dodecanediol respectively.
Molecular models based on the NMR signals intensities are proposed. The optical activity of racemic-
PTOBDME is evaluated by measuring the ORD values during kinetics study, and compared to the chiral
polymers. Each enantiomeric polymer seems to present the same stereoregular head-tail, isotactic structure than
the racemic, which we explain by the higher reactivity of the primary hydroxyl than the secondary one in the
glycol through polycondensation. For each enantiomer, two independent sets of signals were observed by NMR,
explained as two diastereomeric helical conformers: gg and gt, related with two possible staggered
conformations, along the copolymer backbone. Chirality in racemic-PTOBDME is proposed to be due to the
kinetic resolution of a preferable helical diastereomer, such as Sgt, with respect to the possible four forms, while
the R/S ratio of asymmetric carbon atoms remained 50:50. Chiral amplification is observed in R-PTOBDME and
S-PTOBDME due to a helical screw sense excess. Optimum yield was obtained for racemic PTOBDME, after
120 minutes polycondensated and decanted in toluene for 24 hours. Two weeks later a second fraction
precipitated from the toluene mother liquor with 67.6% chiral excess. After eight months and two weeks a third
fraction precipitated with 85.2% chiral excess.
A facile method to prepare CdO-Mn3O4 nanocompositeIOSR Journals
CdO-Mn3O4 nanocomposite has been prepared by a simple solvothermal method using a domestic microwave oven. Cadmium acetate, manganese acetate and urea were used as the precursors and ethylene glycol as the solvent. The as-prepared sample was annealed for 1 hour in each case at different temperatures, viz. 100, 200 and 300°C. The as-prepared and annealed samples were characterized by X-ray diffraction and scanning electron microscopic analyses. Results indicate that annealing at 300°C is required to get the sample with high phase purity and homogeneity. The present study indicates that the method adopted can be considered as an economical and scalable one to prepare the proposed nanocomposite with reduced size, phase purity and homogeneity.
Finding Transition States Algorithmically for Automatic Reaction Mechanism Ge...Richard West
A presentation given by Prof. Richard West at the 8th International Conference on Chemical Kinetics in Seville, Spain, on 12th of July 2013.
The slides were designed to accompany the oral presentation and do not quite stand alone, so please email if you have any questions.
N-alkylation methods, Characterization and Evaluation of antibacterial activi...IJERA Editor
A series of new 5-Chloroisatin derivates have been synthesized by the method of N-alkylation at room temperature, in the presence of a base and a catalyst with good yields. The chemical structures of these compounds were confirmed by NMR (1H &13C), these new compounds obtained were evaluated for their antibacterial activity. The final results revealed that the majority of the compounds exhibited good antimicrobial activity against various organisms
GraphSummit Singapore | The Future of Agility: Supercharging Digital Transfor...Neo4j
Leonard Jayamohan, Partner & Generative AI Lead, Deloitte
This keynote will reveal how Deloitte leverages Neo4j’s graph power for groundbreaking digital twin solutions, achieving a staggering 100x performance boost. Discover the essential role knowledge graphs play in successful generative AI implementations. Plus, get an exclusive look at an innovative Neo4j + Generative AI solution Deloitte is developing in-house.
Threats to mobile devices are more prevalent and increasing in scope and complexity. Users of mobile devices desire to take full advantage of the features
available on those devices, but many of the features provide convenience and capability but sacrifice security. This best practices guide outlines steps the users can take to better protect personal devices and information.
Generative AI Deep Dive: Advancing from Proof of Concept to ProductionAggregage
Join Maher Hanafi, VP of Engineering at Betterworks, in this new session where he'll share a practical framework to transform Gen AI prototypes into impactful products! He'll delve into the complexities of data collection and management, model selection and optimization, and ensuring security, scalability, and responsible use.
UiPath Test Automation using UiPath Test Suite series, part 5DianaGray10
Welcome to UiPath Test Automation using UiPath Test Suite series part 5. In this session, we will cover CI/CD with devops.
Topics covered:
CI/CD with in UiPath
End-to-end overview of CI/CD pipeline with Azure devops
Speaker:
Lyndsey Byblow, Test Suite Sales Engineer @ UiPath, Inc.
Enchancing adoption of Open Source Libraries. A case study on Albumentations.AIVladimir Iglovikov, Ph.D.
Presented by Vladimir Iglovikov:
- https://www.linkedin.com/in/iglovikov/
- https://x.com/viglovikov
- https://www.instagram.com/ternaus/
This presentation delves into the journey of Albumentations.ai, a highly successful open-source library for data augmentation.
Created out of a necessity for superior performance in Kaggle competitions, Albumentations has grown to become a widely used tool among data scientists and machine learning practitioners.
This case study covers various aspects, including:
People: The contributors and community that have supported Albumentations.
Metrics: The success indicators such as downloads, daily active users, GitHub stars, and financial contributions.
Challenges: The hurdles in monetizing open-source projects and measuring user engagement.
Development Practices: Best practices for creating, maintaining, and scaling open-source libraries, including code hygiene, CI/CD, and fast iteration.
Community Building: Strategies for making adoption easy, iterating quickly, and fostering a vibrant, engaged community.
Marketing: Both online and offline marketing tactics, focusing on real, impactful interactions and collaborations.
Mental Health: Maintaining balance and not feeling pressured by user demands.
Key insights include the importance of automation, making the adoption process seamless, and leveraging offline interactions for marketing. The presentation also emphasizes the need for continuous small improvements and building a friendly, inclusive community that contributes to the project's growth.
Vladimir Iglovikov brings his extensive experience as a Kaggle Grandmaster, ex-Staff ML Engineer at Lyft, sharing valuable lessons and practical advice for anyone looking to enhance the adoption of their open-source projects.
Explore more about Albumentations and join the community at:
GitHub: https://github.com/albumentations-team/albumentations
Website: https://albumentations.ai/
LinkedIn: https://www.linkedin.com/company/100504475
Twitter: https://x.com/albumentations
A tale of scale & speed: How the US Navy is enabling software delivery from l...sonjaschweigert1
Rapid and secure feature delivery is a goal across every application team and every branch of the DoD. The Navy’s DevSecOps platform, Party Barge, has achieved:
- Reduction in onboarding time from 5 weeks to 1 day
- Improved developer experience and productivity through actionable findings and reduction of false positives
- Maintenance of superior security standards and inherent policy enforcement with Authorization to Operate (ATO)
Development teams can ship efficiently and ensure applications are cyber ready for Navy Authorizing Officials (AOs). In this webinar, Sigma Defense and Anchore will give attendees a look behind the scenes and demo secure pipeline automation and security artifacts that speed up application ATO and time to production.
We will cover:
- How to remove silos in DevSecOps
- How to build efficient development pipeline roles and component templates
- How to deliver security artifacts that matter for ATO’s (SBOMs, vulnerability reports, and policy evidence)
- How to streamline operations with automated policy checks on container images
Dr. Sean Tan, Head of Data Science, Changi Airport Group
Discover how Changi Airport Group (CAG) leverages graph technologies and generative AI to revolutionize their search capabilities. This session delves into the unique search needs of CAG’s diverse passengers and customers, showcasing how graph data structures enhance the accuracy and relevance of AI-generated search results, mitigating the risk of “hallucinations” and improving the overall customer journey.
zkStudyClub - Reef: Fast Succinct Non-Interactive Zero-Knowledge Regex ProofsAlex Pruden
This paper presents Reef, a system for generating publicly verifiable succinct non-interactive zero-knowledge proofs that a committed document matches or does not match a regular expression. We describe applications such as proving the strength of passwords, the provenance of email despite redactions, the validity of oblivious DNS queries, and the existence of mutations in DNA. Reef supports the Perl Compatible Regular Expression syntax, including wildcards, alternation, ranges, capture groups, Kleene star, negations, and lookarounds. Reef introduces a new type of automata, Skipping Alternating Finite Automata (SAFA), that skips irrelevant parts of a document when producing proofs without undermining soundness, and instantiates SAFA with a lookup argument. Our experimental evaluation confirms that Reef can generate proofs for documents with 32M characters; the proofs are small and cheap to verify (under a second).
Paper: https://eprint.iacr.org/2023/1886
Pushing the limits of ePRTC: 100ns holdover for 100 daysAdtran
At WSTS 2024, Alon Stern explored the topic of parametric holdover and explained how recent research findings can be implemented in real-world PNT networks to achieve 100 nanoseconds of accuracy for up to 100 days.
GDG Cloud Southlake #33: Boule & Rebala: Effective AppSec in SDLC using Deplo...James Anderson
Effective Application Security in Software Delivery lifecycle using Deployment Firewall and DBOM
The modern software delivery process (or the CI/CD process) includes many tools, distributed teams, open-source code, and cloud platforms. Constant focus on speed to release software to market, along with the traditional slow and manual security checks has caused gaps in continuous security as an important piece in the software supply chain. Today organizations feel more susceptible to external and internal cyber threats due to the vast attack surface in their applications supply chain and the lack of end-to-end governance and risk management.
The software team must secure its software delivery process to avoid vulnerability and security breaches. This needs to be achieved with existing tool chains and without extensive rework of the delivery processes. This talk will present strategies and techniques for providing visibility into the true risk of the existing vulnerabilities, preventing the introduction of security issues in the software, resolving vulnerabilities in production environments quickly, and capturing the deployment bill of materials (DBOM).
Speakers:
Bob Boule
Robert Boule is a technology enthusiast with PASSION for technology and making things work along with a knack for helping others understand how things work. He comes with around 20 years of solution engineering experience in application security, software continuous delivery, and SaaS platforms. He is known for his dynamic presentations in CI/CD and application security integrated in software delivery lifecycle.
Gopinath Rebala
Gopinath Rebala is the CTO of OpsMx, where he has overall responsibility for the machine learning and data processing architectures for Secure Software Delivery. Gopi also has a strong connection with our customers, leading design and architecture for strategic implementations. Gopi is a frequent speaker and well-known leader in continuous delivery and integrating security into software delivery.
In the rapidly evolving landscape of technologies, XML continues to play a vital role in structuring, storing, and transporting data across diverse systems. The recent advancements in artificial intelligence (AI) present new methodologies for enhancing XML development workflows, introducing efficiency, automation, and intelligent capabilities. This presentation will outline the scope and perspective of utilizing AI in XML development. The potential benefits and the possible pitfalls will be highlighted, providing a balanced view of the subject.
We will explore the capabilities of AI in understanding XML markup languages and autonomously creating structured XML content. Additionally, we will examine the capacity of AI to enrich plain text with appropriate XML markup. Practical examples and methodological guidelines will be provided to elucidate how AI can be effectively prompted to interpret and generate accurate XML markup.
Further emphasis will be placed on the role of AI in developing XSLT, or schemas such as XSD and Schematron. We will address the techniques and strategies adopted to create prompts for generating code, explaining code, or refactoring the code, and the results achieved.
The discussion will extend to how AI can be used to transform XML content. In particular, the focus will be on the use of AI XPath extension functions in XSLT, Schematron, Schematron Quick Fixes, or for XML content refactoring.
The presentation aims to deliver a comprehensive overview of AI usage in XML development, providing attendees with the necessary knowledge to make informed decisions. Whether you’re at the early stages of adopting AI or considering integrating it in advanced XML development, this presentation will cover all levels of expertise.
By highlighting the potential advantages and challenges of integrating AI with XML development tools and languages, the presentation seeks to inspire thoughtful conversation around the future of XML development. We’ll not only delve into the technical aspects of AI-powered XML development but also discuss practical implications and possible future directions.
Epistemic Interaction - tuning interfaces to provide information for AI supportAlan Dix
Paper presented at SYNERGY workshop at AVI 2024, Genoa, Italy. 3rd June 2024
https://alandix.com/academic/papers/synergy2024-epistemic/
As machine learning integrates deeper into human-computer interactions, the concept of epistemic interaction emerges, aiming to refine these interactions to enhance system adaptability. This approach encourages minor, intentional adjustments in user behaviour to enrich the data available for system learning. This paper introduces epistemic interaction within the context of human-system communication, illustrating how deliberate interaction design can improve system understanding and adaptation. Through concrete examples, we demonstrate the potential of epistemic interaction to significantly advance human-computer interaction by leveraging intuitive human communication strategies to inform system design and functionality, offering a novel pathway for enriching user-system engagements.
GridMate - End to end testing is a critical piece to ensure quality and avoid...ThomasParaiso2
End to end testing is a critical piece to ensure quality and avoid regressions. In this session, we share our journey building an E2E testing pipeline for GridMate components (LWC and Aura) using Cypress, JSForce, FakerJS…
LF Energy Webinar: Electrical Grid Modelling and Simulation Through PowSyBl -...DanBrown980551
Do you want to learn how to model and simulate an electrical network from scratch in under an hour?
Then welcome to this PowSyBl workshop, hosted by Rte, the French Transmission System Operator (TSO)!
During the webinar, you will discover the PowSyBl ecosystem as well as handle and study an electrical network through an interactive Python notebook.
PowSyBl is an open source project hosted by LF Energy, which offers a comprehensive set of features for electrical grid modelling and simulation. Among other advanced features, PowSyBl provides:
- A fully editable and extendable library for grid component modelling;
- Visualization tools to display your network;
- Grid simulation tools, such as power flows, security analyses (with or without remedial actions) and sensitivity analyses;
The framework is mostly written in Java, with a Python binding so that Python developers can access PowSyBl functionalities as well.
What you will learn during the webinar:
- For beginners: discover PowSyBl's functionalities through a quick general presentation and the notebook, without needing any expert coding skills;
- For advanced developers: master the skills to efficiently apply PowSyBl functionalities to your real-world scenarios.
DevOps and Testing slides at DASA ConnectKari Kakkonen
My and Rik Marselis slides at 30.5.2024 DASA Connect conference. We discuss about what is testing, then what is agile testing and finally what is Testing in DevOps. Finally we had lovely workshop with the participants trying to find out different ways to think about quality and testing in different parts of the DevOps infinity loop.
Structure revision of asperjinone using computer assisted structure elucidation methods
1. Structure Revision of Asperjinone using Computer-Assisted Structure Elucidation (CASE)
Methods.
Mikhail Elyashberg, Kirill Blinov, Sergey Molodtsov‡ and Antony J. Williams.§*
Advanced Chemistry Development, Moscow Department, 6 Akademik Bakulev Street, Moscow
117513, Russian Federation,
‡
Novosibirsk Institute of Organic Chemistry, Siberian Division, Russian Academy of Sciences, 9
Akademik Lavrent'ev Av., Novosibirsk, 630090 Russian Federation
§
Royal Society of Chemistry, 904 Tamaras Circle, Wake Forest, NC-27587, USA
Corresponding author:
Antony J. Williams
904 Tamaras Circle, Wake Forest, NC-27587, USA
Phone: +1 (919) 201-1516
Fax:
Email: tony27587@gmail.com
1
2. ABSTRACT
The elucidated structure of asperjinone (1), a natural product isolated from thermophilic
Aspergillus terreus, was revised using the expert system Structure Elucidator. The reliability of
the revised structure (2) was confirmed using 180 structures containing the (3,3-dimethyloxiran-
2-yl)methyl fragment (3) as a basis for comparison and whose chemical shifts contradict the
suggested structure (1).
2
3. Computer Assisted Structure Elucidation (CASE)1, 2 methods are widely used to identify
the structures of newly isolated natural products as well as new products of organic synthesis. In
the past decade it has been shown based on multiple comparisons2, 3 that the most advanced
CASE expert system is ACD/Structure Elucidator.3, 4 The system was developed with the
intention of elucidating the chemical structures of organic molecules from their MS, 1D and 2D
NMR spectra, generally employed in combination. In the literature there are many examples
documenting the successful application of Structure Elucidator, not only for the elucidation of
complex natural products but also for the purpose of structure revision.5, 6 Recently the
successful computer-assisted structure elucidation of an organic synthesis product whose
structure seemed undecipherable by traditional 2D NMR methods was described,7 while Codina
et al8 utilized the system for the analysis of a complex organic mixture.
Further development of the system is driven primarily by continuously challenging the
program with new structural problems described in the literature and, because of the general
complexity of the compounds described, especially new compounds reported in the Journal of
Natural Products. During the course of this work we utilized spectroscopic data reported by Liao
et al9 for deducing the structure of a new natural product named as asperjinone 1 and presented
in Figure 1. This compound was isolated, along with other 12 known compounds, from
Aspergillus terreus. As a result of our analysis using Structure Elucidator the structure of 1 was
revised and we suggest that structure 2 is the correct structure (see Figure 1).
3
4. Figure 1. The previously proposed structure of asperjinone (1) and the revised structure, 2.
Even though an expert system in general mimics human thinking during the molecular
structure elucidation process from spectroscopic data, the associated mathematical algorithms act
in other ways. The program automatically forms a set of “axioms” and hypotheses on the basis of
the available spectroscopic data and then deduces all (without any exception) structures which
are logical corollaries of the initial set of “axioms”. The molecular formula C22H20O6 and the
NMR data presented in Table 1 obtained from the reported work9 were used as input into the
Structure Elucidator software.
Table 1. 1D and 2D Spectroscopic data used for the structure elucidation of asperjinone9 (600
MHz, Acetone-d6).
Position C Type H (J in Hz) HMBCa
1 165.7 C
2 140.7 C
3 137.5 C
4 166.8 C
5 29.2 CH2 3.97, d (11.2) C-2, 3, 4, 1 ",2"
3.98, d (11.2)
1' 119.0 C
4
5. 2',6' 131.5 CH 7.63, d (8.1) C-2, 1 ',2',4'
3',5' 115.8 CH 7.01, d (8.1) C-1 ',4'
4' 160.3 C
1" 127.5 C
2" 129.6 CH 6.99, m C-4",6",7"
3" 120.9 C
4" 152.2 C
5" 117.0 CH 6.66, d (8.6) C-3",4"
6" 127.3 CH 6.99, m C-5
7" 31.2 CH2 2.67, dd (16.9, C-2",3",4",8",9"
8.0) 2.94, dd
(16.9, 5.0)
8" 68.8 CH 3.76, m
9" 77.0 C
10" 19.7 CH3 1.22, s C-8",9",11"
11" 25.3 CH3 1.33, s C-8",9",10"
a
HMBC correlations, optimized for 6 Hz, are from the proton(s) stated to the indicated carbon .
The Molecular Connectivity Diagram (MCD) automatically created by the program is presented
in Figure 2. The MCD shows atoms with their chemical shifts and their associated properties.
These include the hybridization states and the possibility of neighboring with heteroatoms as
well as HMBC connectivities between atoms. sp3-hybridized carbons are colored in blue, sp2 in
violet and atoms with ambiguous hybridization (sp3 or sp2) are colored in light blue. The symbol
“ob” indicates that a given atom has a heteroatom as a neighbor. The symbol “fb” shows that
such a heteroatom neighbor is forbidden. Two atoms (colored in pale blue) in the MCD –
C(119.0) and C(120.9) were classified as having ambiguous hybridization because the
mentioned chemical shifts are characteristic both for the C=C double bonds (sp2) and for C(sp3)
atom if it is included into an O-C-O fragment. Carbons with chemical shifts falling into the
interval 152-167 ppm are likely connected with at least one oxygen atom. The information
presented in MCD was used by the program for the purpose of structure generation.1 As a result
all structures in agreement with the HMBC correlations and atom properties were produced. No
5
6. expert considerations common for a traditional approach regarding HMBC correlations were
introduced. No structural inputs regarding the presence of aromatic rings or other conceivable
rings in the structure were made.
Figure 2. The Molecular Connectivity Diagram (MCD) extracted from the spectroscopic data.
Atoms are artificially arranged in such a manner which approximately corresponds to atom
positions in revised structure 2.
The following results from the structure generation process were obtained:
k=365826411939, tg = 1 m 50 s. This indicates that 3658 isomeric structures were generated
in 1 m 50 s, and 2641 structures were stored on disc after spectral and structural filtering.4
13
C NMR chemical shifts were then calculated for the stored structures using an incremental
approach10 (this procedure took 8 sec) and duplicate structures were removed to give 1939
structures. During the latter procedure an isomer with the minimal deviation between the
6
7. experimental and calculated chemical shifts was selected as the “best” representative of a set of
identical structures. The output structural file was ranked in ascending order of the chemical shift
deviation. 13C chemical shifts were predicted for all 1939 structures using a neural network based
program (14 seconds calculation time) and then for the first 15 structures of the ranked file using
a HOSE code based program1 (1 minute calculation time). The first 9 structures of the ranked file
are displayed in Figure 3. Atoms for which = |Ccalc-Cexp| value, the difference between
experimental and calculated chemical shifts, is less than 3 ppm marked by green circles, yellow
circles corresponds for =3-15 ppm and red for >15 ppm. The figure shows that the first
ranked structure (fully green) is characterized by the smallest deviations calculated by HOSE
code and neural network based methods, while the structure proposed by Liao and co-workers9
was placed in third position by the ranking procedure. The deviation is almost twice the size of
that given for the structure ranked in first position.
To confirm the revised structure, 2, we performed a search for the (3,3-dimethyloxiran-2-
yl)methyl fragment existing in structure 1 in the ACD/NMR Database containing 425,000
structures with assigned 13C and 1H chemical shifts.
H3C11"
CH3
10"
7" 9"
8" O
R
7
8. 1 Revised 2 3 Proposed
HO HO
HO
O
O CH3
O O
CH3
O O
HO O
O O
O
O HO
H3C OH H3C
CH3 H3C O
dN(13C): 1.372 dN(13C): 2.273 dN(13C): 2.434
dA(13C): 1.384 dA(13C): 2.814 dA(13C): 2.859
4 5 6
H3C CH3
HO
OH O
O O CH3
O
OH
CH3 HO
O
HO
O O
O
O
H3C CH3
HO O
O
O
dN(13C): 2.574 dN(13C): 2.696 dN(13C): 2.752
dA(13C): 2.494 dA(13C): 2.438 dA(13C): 2.558
7 8 9
H3C HO
OH CH3
OH
H3C
CH3
O O
O
O
HO
O
HO
O O O
O
O H3C CH3
O
O OH
dN(13C): 2.833 dN(13C): 2.890 dN(13C): 2.915
dA(13C): 2.630 dA(13C): 2.507 dA(13C): 2.541
Figure 3. The first 9 structures of the output file ranked by deviations calculated using a neural
network and HOSE code based 13C NMR prediction programs. Colored circles on the atoms
display chemical shift differences. Green color denotes the difference less than 3 ppm, yellow -
between 3 and 15 ppm, and read - more than 15 ppm. Designation of deviations: dA – HOSE
code based algorithm, dN – neural network based algorithm.
8
9. The program selected almost 180 structures, from which such ca. 150 structures were
chosen that exhibit the closest similarity with the environment of the oxirane fragment. For these
structures, a scatter plot was created (see Figure 4). Here 13C chemical shifts related to the C-8”
and C-9” atoms of structure 1 are presented for all selected structures. The chemical shift values
(69 and 77 ppm) assigned to the corresponding atoms C-8” and C-9” in the original structure 1
are also shown by their labels on the right side of the graph.
Figure 4. A scatter plot of the 13C chemical shift values related to atoms 8” and 9” of the original
structure 1. Series 1 (blue circles) corresponds to atom 9” (C 77 ppm in structure 1), series 2
(violet triangles) – to atom 8” (C 69 ppm in structure 1).
Inspection of the scatter plot convincingly confirms the incorrectness of the original
structure: the chemical shifts of C-8’’ (68.8 ppm in structure 1) are observed in the range of 60-
65 ppm while for C-9’’(77.0 ppm in structure 1) the corresponding range is 57-59 ppm.
On the other hand, corroboration of the revised structure 2 was found in the Supporting
Information of the original work9. One of the compounds separated by the authors9 along with
asperjinone (designated as butyrolactone V) was characterized and its 13C and 1H NMR chemical
shifts were assigned to the structure of butyrolactone V. This compound contains the revised
9
10. structural component of structure 2. Both structures supplied with the assigned 13C chemical
shifts (for butyrolactone V only partial assignment is shown) are presented in Figure 5.
Figure 5. Comparison of chemical shift in revised part of structure 2 with those in butyrolactone
V.
The structure comparison leaves no doubts regarding the correctness of structure 2. Moreover,
oxirane 1JCH couplings are typically ~180 Hz, far larger than other oxygen-bearing aliphatic
carbon and the existence of an oxirane ring in the asperjinone structure proved to be erroneous.
We believe that the true structure of asperjinone is as shown in 2, that is: 3-[(3-hydroxy-2,2-
dimethyl-3,4-dihydro-2H-chromen-6-yl)methyl]-4-(4-hydroxyphenyl)furan-2,5-dione. The
application of a CASE system to the structure elucidation of this natural product would have
allowed the authors to avoid this incorrect structure as an output from their analysis. It should be
noted that as far as we know this is the first example when reliable structure revision was
performed only with the aid of CASE system without additional experiments and quantum
chemical NMR shift calculations. Our research shows how it is important to verify the structure
10
11. of a new compound at least by NMR chemical shift prediction using fast and fully automatic
empirical methods.1
EXPERIMENTAL SECTION. All calculations were performed using the expert system
ACD/Structure Elucidator v.12 installed on PC 2.8 GHz, RAM 3 Gb.
REFERENCES AND NOTES.
1. Elyashberg, M. E.; Williams, A. J.; Blinov, K. A. Contemporary Computer-Assisted
Approaches to Molecular Structure Elucidation. RSC Publishing: Cambridge, 2012.
2. Elyashberg, M. E.; Williams, A. J.; Martin, G. E. Prog. NMR Spectr. 2008, 53, 1-104.
3. Steinbeck, C. Nat. Prod. Rep. 2004, 21, 512-518.
4. Elyashberg, M. E.; Blinov, K. A.; Molodtsov, S. G.; Williams, A. J.; Martin, G. E. J.
Chem. Inf. Comput. Sci. 2004, 44, 771-792.
5. Williams, A. J.; Elyashberg, M. E.; Blinov, K. A.; Lankin, D. C.; Martin, G. E.;
Reynolds, W. F.; Porco, J. A., Jr.; Singleton, C. A.; S, Su. J. Nat. Prod. 2008, 71, 581-588.
6. Elyashberg, M.; Williams, A.; Blinov, K. Nat. Prod. Rep. 2010, 27, 1296–1328.
7. Elyashberg, M. E.; Blinov, K. A.; Molodtsov, S. G.; Williams, A. J. Magn. Reson. Chem.
2012, 50, 22-27.
8. Codina, A.; Ryan, R. W.; Joyce, R.; Richards, D. S. Anal. Chem. 2010, 82, 9127-9133.
9. Liao, W.-Y.; Shen, C.-N.; Lin, L.-H.; Yang, Y.-L.; Han, H.-Y.; Chen, J.-W.; Kuo, S.-C.;
Wu, S.-H.; Liaw, C.-C. J. Nat. Prod. 2012, 75, 630-635.
10. Smurnyy, Y. D.; Blinov, K. A.; Churanova, T. S.; Elyashberg, M. E.; Williams, A. J. J.
Chem. Inf. Model. 2008, 48, 128-134.
11