Teaching analytical spectroscopy using online spectroscopic data
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The teaching of spectroscopy can be a complex and challenging task. The Royal Society of Chemistry has been developing online resources for a number of years that provide access to analytical data as well as interactive quizzes and challenge sets. The RSC data repository houses over 250,000 spectra at this time including mass spectrometry, NMR and IR data and these are utilized to provide online games to test students capabilities, to underpin the SpectraSchool training website and to produce source data for students and teachers alike to use in their teaching and self-training efforts. This presentation will provide an overview of RSC resources that can be used to teach spectroscopy using our online data and tools.
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An artificial neural network was used to accurately identify the interaction positions of gamma photons in a gamma camera detector module. Training datasets were acquired along lines parallel to the x and y axes to simplify the training process and optimize the neural network structure. The proposed method improved discrimination accuracy at the edges of the detector compared to conventional algorithms and reduced the energy resolution from 22.8% to 15.7%, demonstrating its effectiveness for gamma camera systems.
Cheminformatics and the Structure Elucidation of Natural Products
Cheminformatics and the Structure Elucidation of Natural ProductsUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The structure elucidation of natural product structures from analytical data, specifically NMR and MS, remains a major challenge. With an enormous palette of NMR experiments to choose from, and supported by breakthrough technologies in hardware, the generation of high quality data to enable even the most complex of natural product structures to be determined is no longer the major hurdle. The challenge is in the analysis of the data. We are in a new era in terms of approaches to structure elucidation: one where computers, databases, and a synergy between scientists and algorithms can offer an accelerated path forward. Software tools are capable of digesting spectroscopic data to elucidate extremely complex natural products. Scientists can now elucidate chemical structures utilizing multinuclear chemical shift data, correlation data from an array of 2D NMR experiments and utilize existing data sets for the purpose of dereplication and computer-assisted structure elucidation. With the explosion of online data especially, in public databases such as PubChem and ChemSpider, many tens of millions of chemical structures are available to seed fragment databases to include in the elucidation process. This presentation will provide an overview of how cheminformatics and chemical databases have been brought together to assist in the identification of natural products. It will include an examination of the state-of-the-art developments in Computer-Assisted Structure Elucidation. Models Can Lie
An Illustration from Heart Rate Variability Data
I have made an attempt to make calcification of different activities from Hear Rate Variability (HRV) data. I have also used model comparison here. Mostly it is graphics, but I will try to add some more text in future.
Data Driven Choice of Threshold in Cepstrum Based Spectrum Estimate
The technique of cepstrum thresholding, which is shown to be an effective, yet simple, way of obtaining a smoothed non parametric spectrum estimate of a stationary signal. The major problem of this method is the choice of the threshold value for variance reduction of spectrum estimates. This paper proposes a new threshold selection method which is based on cross validation schemes such as Leave-One-Out, LeaveTwo-Out and Leave-Half-Out. This new methods are easy to describe, simple to implement, and does not impose severe conditions on the unknown spectrum. Numerical results suggest that this new methods are shown to be in agreement with those obtained when the spectrum is fully known.
Morgan uw maGIV v1.3 dist
Presentation on machine learning and materials science at Computing in Engineering Forum 2018, Machine Ground Interaction Consortium (MaGIC) 2018, Wisconsin, Madison, December 4, 2018
Building a data repository to manage chemistry research data
Building a data repository to manage chemistry research dataUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
This presentation was given on October 15th 2014 at the University of Connecticut to a class hosted by Mark Peczuh. The intention was to provide an overview of data upload to ChemSpider and ChemSpider SyntheticPages as well as the new direction with the data repository.Chemical Analysis Facility
The facility is a multi-instrument laboratory costing £4.5 million housing instruments for structure determination, spectroscopy, mass spectrometry, and calorimetry. It is free for university staff, students, and postdocs to use and aims to provide a centralized location for analytical chemistry run by academic experts. Key instruments include NMR spectrometers, X-ray diffractometers, mass spectrometers, thermal analyzers, and spectroscopy equipment for applications like protein structure analysis, materials characterization, and metabolic profiling. Limited technical support is currently provided for the NMR and mass spec instruments.
Data integration and building a profile for yourself as an online scientist
Data integration and building a profile for yourself as an online scientistUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
This document discusses building an online profile as a scientist in the era of big data and open science. It begins with an overview of the speaker's background working in academia, industry, and as an entrepreneur. The speaker then discusses various online tools and platforms that scientists can use to share their work and expertise, such as ORCID, LinkedIn, Google Scholar, SlideShare, and ResearchGate. He emphasizes the importance of making contributions openly available online in order to increase visibility and measure impact through alternative metrics. The speaker also provides examples of using these tools to showcase his own career and publications.Computer-Assisted Structure Elucidation (CloudMet 2017)
Lecture on Computer-Assisted Structure Elucidation delivered as part of the summer school on metabolomics data analysis in the cloud on Sardinia, 2017. Author and Speaker: Prof. Dr. Christoph Steinbeck, Friedrich-Schiller-University, Jena, Germany.
A chemistry data repository to serve them all
A chemistry data repository to serve them allUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
Over the past five years the Royal Society of Chemistry has become world renowned for its public domain compound database that integrates chemical structures with online resources and available data. ChemSpider regularly serves over 50,000 users per day who are seeking chemistry related data. In parallel we have used ChemSpider and available software services to underpin a number of grant-based projects that we have been involved with: Open PHACTS – a semantic web project integrating chemistry and biology data, PharmaSea – seeking out new natural products from the ocean and the National Chemical Database Service for the United Kingdom. We are presently developing a new architecture that will offer broader scope in terms of the types of chemistry data that can be hosted. This presentation will provide an overview of our Cheminformatics activities at RSC, the development of a new architecture for a data repository that will underpin a global chemistry network, and the challenges ahead, as well as our activities in releasing software and data to the chemistry community. Getting started with chemometric classification
The document provides an overview of chemometric classification and resources for working with spectroscopic data. It discusses key terminology like variables, observations, and vector space. It also covers important preprocessing steps like normalization, mean centering, and principal components analysis (PCA). PCA finds orthogonal principal components that maximize the explained variance in the data in a lower dimensional space.
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ChemSpider - building an online database of open spectra
ChemSpider - building an online database of open spectra
Experiences in Hosting Big Chemistry Data Collections for the Community
Experiences in Hosting Big Chemistry Data Collections for the Community
Bayesian modelling and computation for Raman spectroscopy
Bayesian modelling and computation for Raman spectroscopy
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Data enhancing the royal society of chemistry publication archive
Data enhancing the royal society of chemistry publication archive
Data enhancing the royal society of chemistry publication archive
A Non Parametric Estimation Based Underwater Target Classifier
A Non Parametric Estimation Based Underwater Target Classifier
Development of 226Ra Activity Analysis for Live Fish Using Gamma-Ray Spectrom...
Development of 226Ra Activity Analysis for Live Fish Using Gamma-Ray Spectrom...
Cheminformatics and the Structure Elucidation of Natural Products
Cheminformatics and the Structure Elucidation of Natural Products
Data Driven Choice of Threshold in Cepstrum Based Spectrum Estimate
Data Driven Choice of Threshold in Cepstrum Based Spectrum Estimate
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Building a data repository to manage chemistry research data
Data integration and building a profile for yourself as an online scientist
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Computer-Assisted Structure Elucidation (CloudMet 2017)
Computer-Assisted Structure Elucidation (CloudMet 2017)
Recently uploaded
Authoring a personal GPT for your research and practice: How we created the Q...
Thematic analysis in qualitative research is a time-consuming and systematic task, typically done using teams. Team members must ground their activities on common understandings of the major concepts underlying the thematic analysis, and define criteria for its development. However, conceptual misunderstandings, equivocations, and lack of adherence to criteria are challenges to the quality and speed of this process. Given the distributed and uncertain nature of this process, we wondered if the tasks in thematic analysis could be supported by readily available artificial intelligence chatbots. Our early efforts point to potential benefits: not just saving time in the coding process but better adherence to criteria and grounding, by increasing triangulation between humans and artificial intelligence. This tutorial will provide a description and demonstration of the process we followed, as two academic researchers, to develop a custom ChatGPT to assist with qualitative coding in the thematic data analysis process of immersive learning accounts in a survey of the academic literature: QUAL-E Immersive Learning Thematic Analysis Helper. In the hands-on time, participants will try out QUAL-E and develop their ideas for their own qualitative coding ChatGPT. Participants that have the paid ChatGPT Plus subscription can create a draft of their assistants. The organizers will provide course materials and slide deck that participants will be able to utilize to continue development of their custom GPT. The paid subscription to ChatGPT Plus is not required to participate in this workshop, just for trying out personal GPTs during it.
The binding of cosmological structures by massless topological defects
Assuming spherical symmetry and weak field, it is shown that if one solves the Poisson equation or the Einstein field
equations sourced by a topological defect, i.e. a singularity of a very specific form, the result is a localized gravitational
field capable of driving flat rotation (i.e. Keplerian circular orbits at a constant speed for all radii) of test masses on a thin
spherical shell without any underlying mass. Moreover, a large-scale structure which exploits this solution by assembling
concentrically a number of such topological defects can establish a flat stellar or galactic rotation curve, and can also deflect
light in the same manner as an equipotential (isothermal) sphere. Thus, the need for dark matter or modified gravity theory is
mitigated, at least in part.
Sharlene Leurig - Enabling Onsite Water Use with Net Zero Water
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Immersive Learning That Works: Research Grounding and Paths Forward
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Randomised Optimisation Algorithms in DAPHNE
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Austrian-Slovenian HPC Meeting 2024 – ASHPC24, Seeblickhotel Grundlsee in Austria, 10–13 June 2024
https://ashpc.eu/
Compexometric titration/Chelatorphy titration/chelating titration
Classification
Metal ion ion indicators
Masking and demasking reagents
Estimation of Magnisium sulphate
Calcium gluconate
Complexometric Titration/ chelatometry titration/chelating titration, introduction, Types-
1.Direct Titration
2.Back Titration
3.Replacement Titration
4.Indirect Titration
Masking agent, Demasking agents
formation of complex
comparition between masking and demasking agents,
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Visual Technique,PM indicators (metallochromic), Indicators of pH, Redox Indicators
Instrumental Techniques-Photometry
Potentiometry
Miscellaneous methods.
Complex titration with EDTA.
在线办理(salfor毕业证书)索尔福德大学毕业证毕业完成信一模一样
学校原件一模一样【微信：741003700 】《(salfor毕业证书)索尔福德大学毕业证》【微信：741003700 】学位证，留信认证（真实可查，永久存档）原件一模一样纸张工艺/offer、雅思、外壳等材料/诚信可靠,可直接看成品样本，帮您解决无法毕业带来的各种难题！外壳，原版制作，诚信可靠，可直接看成品样本。行业标杆！精益求精，诚心合作，真诚制作！多年品质 ,按需精细制作，24小时接单,全套进口原装设备。十五年致力于帮助留学生解决难题，包您满意。
本公司拥有海外各大学样板无数，能完美还原。
1:1完美还原海外各大学毕业材料上的工艺：水印，阴影底纹，钢印LOGO烫金烫银，LOGO烫金烫银复合重叠。文字图案浮雕、激光镭射、紫外荧光、温感、复印防伪等防伪工艺。材料咨询办理、认证咨询办理请加学历顾问Q/微741003700
【主营项目】
一.毕业证【q微741003700】成绩单、使馆认证、教育部认证、雅思托福成绩单、学生卡等！
二.真实使馆公证(即留学回国人员证明,不成功不收费)
三.真实教育部学历学位认证（教育部存档！教育部留服网站永久可查）
四.办理各国各大学文凭(一对一专业服务,可全程监控跟踪进度)
如果您处于以下几种情况：
◇在校期间，因各种原因未能顺利毕业……拿不到官方毕业证【q/微741003700】
◇面对父母的压力，希望尽快拿到；
◇不清楚认证流程以及材料该如何准备；
◇回国时间很长，忘记办理；
◇回国马上就要找工作，办给用人单位看；
◇企事业单位必须要求办理的
◇需要报考公务员、购买免税车、落转户口
◇申请留学生创业基金
留信网认证的作用:
1:该专业认证可证明留学生真实身份
2:同时对留学生所学专业登记给予评定
3:国家专业人才认证中心颁发入库证书
4:这个认证书并且可以归档倒地方
5:凡事获得留信网入网的信息将会逐步更新到个人身份内，将在公安局网内查询个人身份证信息后，同步读取人才网入库信息
6:个人职称评审加20分
7:个人信誉贷款加10分
8:在国家人才网主办的国家网络招聘大会中纳入资料，供国家高端企业选择人才
EWOCS-I: The catalog of X-ray sources in Westerlund 1 from the Extended Weste...
Context. With a mass exceeding several 104 M⊙ and a rich and dense population of massive stars, supermassive young star clusters
represent the most massive star-forming environment that is dominated by the feedback from massive stars and gravitational interactions
among stars.
Aims. In this paper we present the Extended Westerlund 1 and 2 Open Clusters Survey (EWOCS) project, which aims to investigate
the influence of the starburst environment on the formation of stars and planets, and on the evolution of both low and high mass stars.
The primary targets of this project are Westerlund 1 and 2, the closest supermassive star clusters to the Sun.
Methods. The project is based primarily on recent observations conducted with the Chandra and JWST observatories. Specifically,
the Chandra survey of Westerlund 1 consists of 36 new ACIS-I observations, nearly co-pointed, for a total exposure time of 1 Msec.
Additionally, we included 8 archival Chandra/ACIS-S observations. This paper presents the resulting catalog of X-ray sources within
and around Westerlund 1. Sources were detected by combining various existing methods, and photon extraction and source validation
were carried out using the ACIS-Extract software.
Results. The EWOCS X-ray catalog comprises 5963 validated sources out of the 9420 initially provided to ACIS-Extract, reaching a
photon flux threshold of approximately 2 × 10−8 photons cm−2
s
−1
. The X-ray sources exhibit a highly concentrated spatial distribution,
with 1075 sources located within the central 1 arcmin. We have successfully detected X-ray emissions from 126 out of the 166 known
massive stars of the cluster, and we have collected over 71 000 photons from the magnetar CXO J164710.20-455217.
快速办理(UAM毕业证书)马德里自治大学毕业证学位证一模一样
学校原件一模一样【微信：741003700 】《(UAM毕业证书)马德里自治大学毕业证学位证》【微信：741003700 】学位证，留信认证（真实可查，永久存档）原件一模一样纸张工艺/offer、雅思、外壳等材料/诚信可靠,可直接看成品样本，帮您解决无法毕业带来的各种难题！外壳，原版制作，诚信可靠，可直接看成品样本。行业标杆！精益求精，诚心合作，真诚制作！多年品质 ,按需精细制作，24小时接单,全套进口原装设备。十五年致力于帮助留学生解决难题，包您满意。
本公司拥有海外各大学样板无数，能完美还原。
1:1完美还原海外各大学毕业材料上的工艺：水印，阴影底纹，钢印LOGO烫金烫银，LOGO烫金烫银复合重叠。文字图案浮雕、激光镭射、紫外荧光、温感、复印防伪等防伪工艺。材料咨询办理、认证咨询办理请加学历顾问Q/微741003700
【主营项目】
一.毕业证【q微741003700】成绩单、使馆认证、教育部认证、雅思托福成绩单、学生卡等！
二.真实使馆公证(即留学回国人员证明,不成功不收费)
三.真实教育部学历学位认证（教育部存档！教育部留服网站永久可查）
四.办理各国各大学文凭(一对一专业服务,可全程监控跟踪进度)
如果您处于以下几种情况：
◇在校期间，因各种原因未能顺利毕业……拿不到官方毕业证【q/微741003700】
◇面对父母的压力，希望尽快拿到；
◇不清楚认证流程以及材料该如何准备；
◇回国时间很长，忘记办理；
◇回国马上就要找工作，办给用人单位看；
◇企事业单位必须要求办理的
◇需要报考公务员、购买免税车、落转户口
◇申请留学生创业基金
留信网认证的作用:
1:该专业认证可证明留学生真实身份
2:同时对留学生所学专业登记给予评定
3:国家专业人才认证中心颁发入库证书
4:这个认证书并且可以归档倒地方
5:凡事获得留信网入网的信息将会逐步更新到个人身份内，将在公安局网内查询个人身份证信息后，同步读取人才网入库信息
6:个人职称评审加20分
7:个人信誉贷款加10分
8:在国家人才网主办的国家网络招聘大会中纳入资料，供国家高端企业选择人才
Applied Science: Thermodynamics, Laws & Methodology.pdf
When I was asked to give a companion lecture in support of ‘The Philosophy of Science’ (https://shorturl.at/4pUXz) I decided not to walk through the detail of the many methodologies in order of use. Instead, I chose to employ a long standing, and ongoing, scientific development as an exemplar. And so, I chose the ever evolving story of Thermodynamics as a scientific investigation at its best.
Conducted over a period of >200 years, Thermodynamics R&D, and application, benefitted from the highest levels of professionalism, collaboration, and technical thoroughness. New layers of application, methodology, and practice were made possible by the progressive advance of technology. In turn, this has seen measurement and modelling accuracy continually improved at a micro and macro level.
Perhaps most importantly, Thermodynamics rapidly became a primary tool in the advance of applied science/engineering/technology, spanning micro-tech, to aerospace and cosmology. I can think of no better a story to illustrate the breadth of scientific methodologies and applications at their best.
Direct Seeded Rice - Climate Smart Agriculture
Direct Seeded Rice - Climate Smart AgricultureInternational Food Policy Research Institute- South Asia Office
PPT on Direct Seeded Rice presented at the three-day 'Training and Validation Workshop on Modules of Climate Smart Agriculture (CSA) Technologies in South Asia' workshop on April 22, 2024.
Describing and Interpreting an Immersive Learning Case with the Immersion Cub...
Current descriptions of immersive learning cases are often difficult or impossible to compare. This is due to a myriad of different options on what details to include, which aspects are relevant, and on the descriptive approaches employed. Also, these aspects often combine very specific details with more general guidelines or indicate intents and rationales without clarifying their implementation. In this paper we provide a method to describe immersive learning cases that is structured to enable comparisons, yet flexible enough to allow researchers and practitioners to decide which aspects to include. This method leverages a taxonomy that classifies educational aspects at three levels (uses, practices, and strategies) and then utilizes two frameworks, the Immersive Learning Brain and the Immersion Cube, to enable a structured description and interpretation of immersive learning cases. The method is then demonstrated on a published immersive learning case on training for wind turbine maintenance using virtual reality. Applying the method results in a structured artifact, the Immersive Learning Case Sheet, that tags the case with its proximal uses, practices, and strategies, and refines the free text case description to ensure that matching details are included. This contribution is thus a case description method in support of future comparative research of immersive learning cases. We then discuss how the resulting description and interpretation can be leveraged to change immersion learning cases, by enriching them (considering low-effort changes or additions) or innovating (exploring more challenging avenues of transformation). The method holds significant promise to support better-grounded research in immersive learning.
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Authoring a personal GPT for your research and practice: How we created the Q...
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The binding of cosmological structures by massless topological defects
The binding of cosmological structures by massless topological defects
Sharlene Leurig - Enabling Onsite Water Use with Net Zero Water
Sharlene Leurig - Enabling Onsite Water Use with Net Zero Water
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Immersive Learning That Works: Research Grounding and Paths Forward
aziz sancar nobel prize winner: from mardin to nobel
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Compexometric titration/Chelatorphy titration/chelating titration
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Applied Science: Thermodynamics, Laws & Methodology.pdf
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Teaching analytical spectroscopy using online spectroscopic data
- 1. Teaching analytical spectroscopy using online spectroscopic data Antony Williams ACS San Francisco August 2014
- 2. Spectroscopy on the Internet • There are many resources available online: • Presentations, tutorials and guidance • Tables of information • Spectral data for download • RSC is working hard on Spectroscopy data, platforms and tools to support teaching and provide data
- 3. RSC Spectroscopy Resources • Presently available: • LearnChemistry and the LearnChemistry wiki • ChemSpider • In Development • RSC Data Repository
- 12. Identify Mode
- 22. Learn Chemistry Wiki Substances
- 23. ChemSpider
- 25. ChemSpider : Spectra Linked
- 26. Spectra Linked
- 27. Multiple Spectra for One Structure
- 28. ChemSpider ID 24528095 H1 NMR
- 29. ChemSpider ID 24528095 C13 NMR
- 30. ChemSpider ID 24528095 HHCOSY
- 31. ChemSpider ID 24528095 HSQC
- 32. ChemSpider ID 24528095 HMBC
- 33. Full C13 assignment uploaded
- 34. Not Just NMR Data
- 35. Work in Progress
- 36. Work in Progress
- 37. Spectral Uploading Locate the structure of interest and deposit spectrum
- 38. Spectral Uploading Various types of NMR spectra supported
- 41. Spectral Game
- 43. Data Curation
- 46. True Curation of Data
- 47. Where can SpectralGame Go? • We are interested in supporting extensions and enhancements to SpectralGame • More data required….our spectral data repository can host it • Hosting assigned spectral data and using in SpectralGame makes sense! • And what about educating/testing students as they do real time assignments?
- 50. New Data from Text Mining
- 51. A typical spectrum in text form 13C NMR (CDCl3, 100 MHz): δ = 14.12 (CH3), 30.11 (CH, benzylic methane), 30.77 (CH, benzylic methane), 66.12 (CH2), 68.49 (CH2), 117.72, 118.19, 120.29, 122.67, 123.37, 125.69, 125.84, 129.03, 130.00, 130.53 (ArCH), 99.42, 123.60, 134.69, 139.23, 147.21, 147.61, 149.41, 152.62, 154.88 (ArC)
- 52. MestreLabs Mnova NMR Beta
- 53. 1H NMR (CDCl3, 400 MHz): δ = 2.57 (m, 4H, Me, C(5a)H), 4.24 (d, 1H, J = 4.8 Hz, C(11b)H), 4.35 (t, 1H, Jb = 10.8 Hz, C(6)H), 4.47 (m, 2H, C(5)H), 4.57 (dd, 1H, J = 2.8 Hz, C(6)H), 6.95 (d, 1H, J = 8.4 Hz, ArH), 7.18–7.94 (m, 11H, ArH)
- 57. Invitations • Spectral data are welcomed from associated syntheses, lab experiments etc • Upload structures, spectra, analyses etc to ChemSpider to share with the community • Use www.SpectralGame.com and encourage your students
- 58. Acknowledgments • Alexey Pshenichnov - SpectraSchool • Aileen Day and Martin Walker – Learn Chemistry Wiki • Jean-Claude Bradley, Andrew Lang, Robert Lancashire, Kevin Thiesen (ChemDoodle) – SpectralGame • Depositors of data – there are many!
- 59. Thank you Email: williamsa@rsc.org ORCID: 0000-0002-2668-4821 Twitter: @ChemConnector Personal Blog: www.chemconnector.com SLIDES: www.slideshare.net/AntonyWilliams