Slideshows by User: AntonyWilliams http://www.slideshare.net/ http://www.slideshare.net/images/logo.gif Slideshows by User: AntonyWilliams http://www.slideshare.net/ Sun, 06 Dec 2009 04:14:43 GMT SlideShare feed for Slideshows by User: AntonyWilliams Citizen Scientists and Their Contributions to Internet Based Chemistry http://www.slideshare.net/AntonyWilliams/citizen-scientists-and-their-contributions-to-internet-based-chemistry
This is a presentation I gave to a group of students at Drexel University via webex and skype. This is the Powerpoint presentation component but it was intersected with a live demo of multiple online databases. The movie of the presentation is online at SciVee here: http://www.scivee.tv/node/14770]]>
This is a presentation I gave to a group of students at Drexel University via webex and skype. This is the Powerpoint presentation component but it was intersected with a live demo of multiple online databases. The movie of the presentation is online at SciVee here: http://www.scivee.tv/node/14770]]> Sun, 06 Dec 2009 04:14:43 GMT http://www.slideshare.net/AntonyWilliams/citizen-scientists-and-their-contributions-to-internet-based-chemistry AntonyWilliams@slideshare.net(AntonyWilliams) Citizen Scientists and Their Contributions to Internet Based Chemistry AntonyWilliams This is a presentation I gave to a group of students at Drexel University via webex and skype. This is the Powerpoint presentation component but it was intersected with a live demo of multiple online databases. The movie of the presentation is online at SciVee here: http://www.scivee.tv/node/14770 <img src="http://cdn.slidesharecdn.com/citizenscientistsandtheircontributionstointernetbasedchemistry-091205221548-phpapp02-thumbnail-2?1260073448" alt ="" style="border:1px solid #C3E6D8;float:right;" /><br> This is a presentation I gave to a group of students at Drexel University via webex and skype. This is the Powerpoint presentation component but it was intersected with a live demo of multiple online databases. The movie of the presentation is online at SciVee here: http://www.scivee.tv/node/14770 Citizen Scientists and Their Contributions to Internet Based Chemistry
View more presentations from Antony Williams, ChemSpiderman.
]]> 149 0 http://cdn.slidesharecdn.com/citizenscientistsandtheircontributionstointernetbasedchemistry-091205221548-phpapp02-thumbnail-2?1260073448 presentation http://activitystrea.ms/schema/1.0/post http://activitystrea.ms/schema/1.0/posted Taming The Wild West Of Internet Based Chemistry You Can Help http://www.slideshare.net/AntonyWilliams/taming-the-wild-west-of-internet-based-chemistry-you-can-help
I am an adjunct prof at University of North Carolina Chapel Hill so when I stopped by yesterday for a business meeting I was informed that I had been lined up to give a talk to the students at 1pm. I had 20 minutes to prepare and assembled a mish-mash of information that might be of value to Citizen Chemists, those who might want to contribute to chemistry on the internet]]>
I am an adjunct prof at University of North Carolina Chapel Hill so when I stopped by yesterday for a business meeting I was informed that I had been lined up to give a talk to the students at 1pm. I had 20 minutes to prepare and assembled a mish-mash of information that might be of value to Citizen Chemists, those who might want to contribute to chemistry on the internet]]> Thu, 03 Dec 2009 22:29:24 GMT http://www.slideshare.net/AntonyWilliams/taming-the-wild-west-of-internet-based-chemistry-you-can-help AntonyWilliams@slideshare.net(AntonyWilliams) Taming The Wild West Of Internet Based Chemistry You Can Help AntonyWilliams I am an adjunct prof at University of North Carolina Chapel Hill so when I stopped by yesterday for a business meeting I was informed that I had been lined up to give a talk to the students at 1pm. I had 20 minutes to prepare and assembled a mish-mash of information that might be of value to Citizen Chemists, those who might want to contribute to chemistry on the internet <img src="http://cdn.slidesharecdn.com/cfakepathtamingthewildwestofinternetbasedchemistryyoucanhelp-091203163012-phpapp01-thumbnail-2?1259879500" alt ="" style="border:1px solid #C3E6D8;float:right;" /><br> I am an adjunct prof at University of North Carolina Chapel Hill so when I stopped by yesterday for a business meeting I was informed that I had been lined up to give a talk to the students at 1pm. I had 20 minutes to prepare and assembled a mish-mash of information that might be of value to Citizen Chemists, those who might want to contribute to chemistry on the internet Taming The Wild West Of Internet Based Chemistry You Can Help
View more presentations from Antony Williams, ChemSpiderman.
]]> 110 0 http://cdn.slidesharecdn.com/cfakepathtamingthewildwestofinternetbasedchemistryyoucanhelp-091203163012-phpapp01-thumbnail-2?1259879500 presentation http://activitystrea.ms/schema/1.0/post http://activitystrea.ms/schema/1.0/posted ChemSpider and How The Wisdom Of The Crowds Can Improve The Quality Of Chemistry On The Internet http://www.slideshare.net/AntonyWilliams/chemspider-and-how-the-wisdom-of-the-crowds-can-improve-the-quality-of-chemistry-on-the-internet
This is a presentation I gave at the FDA on December 1st 2009 in Wahington DC as part of a symposium involving PubChem, ChemIDPLus, PillBox, DailyMed and other related systems. The focus was, as usual, on the quality of data online and how to clean up the information and with a specific focus on the quality of data on the FDA’s DailyMed and our efforts to apply semantic markup to the DailyMed articles]]>
This is a presentation I gave at the FDA on December 1st 2009 in Wahington DC as part of a symposium involving PubChem, ChemIDPLus, PillBox, DailyMed and other related systems. The focus was, as usual, on the quality of data online and how to clean up the information and with a specific focus on the quality of data on the FDA’s DailyMed and our efforts to apply semantic markup to the DailyMed articles]]> Wed, 02 Dec 2009 20:57:12 GMT http://www.slideshare.net/AntonyWilliams/chemspider-and-how-the-wisdom-of-the-crowds-can-improve-the-quality-of-chemistry-on-the-internet AntonyWilliams@slideshare.net(AntonyWilliams) ChemSpider and How The Wisdom Of The Crowds Can Improve The Quality Of Chemistry On The Internet AntonyWilliams This is a presentation I gave at the FDA on December 1st 2009 in Wahington DC as part of a symposium involving PubChem, ChemIDPLus, PillBox, DailyMed and other related systems. The focus was, as usual, on the quality of data online and how to clean up the information and with a specific focus on the quality of data on the FDA&rsquo;s DailyMed and our efforts to apply semantic markup to the DailyMed articles <img src="http://cdn.slidesharecdn.com/chemspiderhowthewisdomofthecrowdscanimprovethequalityofchemistryontheinternet-091202145749-phpapp02-thumbnail-2?1259788267" alt ="" style="border:1px solid #C3E6D8;float:right;" /><br> This is a presentation I gave at the FDA on December 1st 2009 in Wahington DC as part of a symposium involving PubChem, ChemIDPLus, PillBox, DailyMed and other related systems. The focus was, as usual, on the quality of data online and how to clean up the information and with a specific focus on the quality of data on the FDA&rsquo;s DailyMed and our efforts to apply semantic markup to the DailyMed articles ChemSpider and How The Wisdom Of The Crowds Can Improve The Quality Of Chemistry On The Internet
View more presentations from Antony Williams, ChemSpiderman.
]]> 285 1 http://cdn.slidesharecdn.com/chemspiderhowthewisdomofthecrowdscanimprovethequalityofchemistryontheinternet-091202145749-phpapp02-thumbnail-2?1259788267 presentation http://activitystrea.ms/schema/1.0/post http://activitystrea.ms/schema/1.0/posted Connecting Chemists to the Internet Through ChemSpider http://www.slideshare.net/AntonyWilliams/connecting-chemists-to-the-internet-through-chemspider
This is a presentation given to the Royal Society General Assembly in Birmingham on November 20th 2009. This covers the present status and future vision for ChemSpider]]>
This is a presentation given to the Royal Society General Assembly in Birmingham on November 20th 2009. This covers the present status and future vision for ChemSpider]]> Sat, 21 Nov 2009 00:55:49 GMT http://www.slideshare.net/AntonyWilliams/connecting-chemists-to-the-internet-through-chemspider AntonyWilliams@slideshare.net(AntonyWilliams) Connecting Chemists to the Internet Through ChemSpider AntonyWilliams This is a presentation given to the Royal Society General Assembly in Birmingham on November 20th 2009. This covers the present status and future vision for ChemSpider <img src="http://cdn.slidesharecdn.com/connectingchemiststotheinternetthroughchemspiderfinal-091120185554-phpapp02-thumbnail-2?1258765036" alt ="" style="border:1px solid #C3E6D8;float:right;" /><br> This is a presentation given to the Royal Society General Assembly in Birmingham on November 20th 2009. This covers the present status and future vision for ChemSpider Connecting Chemists to the Internet Through ChemSpider
View more presentations from Antony Williams, ChemSpiderman.
]]> 250 0 http://cdn.slidesharecdn.com/connectingchemiststotheinternetthroughchemspiderfinal-091120185554-phpapp02-thumbnail-2?1258765036 presentation http://activitystrea.ms/schema/1.0/post http://activitystrea.ms/schema/1.0/posted Crawling Across the Web of Chemistry Using ChemSpider http://www.slideshare.net/AntonyWilliams/crawling-across-the-web-of-chemistry-using-chemspider
ChemSpider is a free access website for chemists built with the intention of providing a structure centric community for chemists. It was developed to index available sources of chemical structures and their associated data into a single searchable repository and making it available to everybody, at no charge. While there are a large number of databases containing chemical compounds and data available online their inherent quality, accuracy and completeness is severely lacking. ChemSpider has provided a platform so that the chemistry community could contribute to improving the quality of data online and expanding the information to include data such as reaction syntheses, analytical data, experimental properties and linkages to other valuable resources. It has grown into a resource containing over 21 million unique chemical structures from over 200 data sources. This presentation will provide an overview of ChemSpider and its value to chemists as a search tool, as a public repository of information and how it can become one of the primary foundations of internet-based chemistry. I will also discuss the vision for ChemSpider and some of the lofty goals we are setting for the system moving forward. ]]>
ChemSpider is a free access website for chemists built with the intention of providing a structure centric community for chemists. It was developed to index available sources of chemical structures and their associated data into a single searchable repository and making it available to everybody, at no charge. While there are a large number of databases containing chemical compounds and data available online their inherent quality, accuracy and completeness is severely lacking. ChemSpider has provided a platform so that the chemistry community could contribute to improving the quality of data online and expanding the information to include data such as reaction syntheses, analytical data, experimental properties and linkages to other valuable resources. It has grown into a resource containing over 21 million unique chemical structures from over 200 data sources. This presentation will provide an overview of ChemSpider and its value to chemists as a search tool, as a public repository of information and how it can become one of the primary foundations of internet-based chemistry. I will also discuss the vision for ChemSpider and some of the lofty goals we are setting for the system moving forward. ]]> Tue, 17 Nov 2009 22:01:14 GMT http://www.slideshare.net/AntonyWilliams/crawling-across-the-web-of-chemistry-using-chemspider AntonyWilliams@slideshare.net(AntonyWilliams) Crawling Across the Web of Chemistry Using ChemSpider AntonyWilliams ChemSpider is a free access website for chemists built with the intention of providing a structure centric community for chemists. It was developed to index available sources of chemical structures and their associated data into a single searchable repository and making it available to everybody, at no charge. While there are a large number of databases containing chemical compounds and data available online their inherent quality, accuracy and completeness is severely lacking. ChemSpider has provided a platform so that the chemistry community could contribute to improving the quality of data online and expanding the information to include data such as reaction syntheses, analytical data, experimental properties and linkages to other valuable resources. It has grown into a resource containing over 21 million unique chemical structures from over 200 data sources. This presentation will provide an overview of ChemSpider and its value to chemists as a search tool, as a public repository of information and how it can become one of the primary foundations of internet-based chemistry. I will also discuss the vision for ChemSpider and some of the lofty goals we are setting for the system moving forward. <img src="http://cdn.slidesharecdn.com/cfakepathcambridgewhychemistryandthewebwillbenefitfromachemspider-091117160122-phpapp02-thumbnail-2?1258495379" alt ="" style="border:1px solid #C3E6D8;float:right;" /><br> ChemSpider is a free access website for chemists built with the intention of providing a structure centric community for chemists. It was developed to index available sources of chemical structures and their associated data into a single searchable repository and making it available to everybody, at no charge. While there are a large number of databases containing chemical compounds and data available online their inherent quality, accuracy and completeness is severely lacking. ChemSpider has provided a platform so that the chemistry community could contribute to improving the quality of data online and expanding the information to include data such as reaction syntheses, analytical data, experimental properties and linkages to other valuable resources. It has grown into a resource containing over 21 million unique chemical structures from over 200 data sources. This presentation will provide an overview of ChemSpider and its value to chemists as a search tool, as a public repository of information and how it can become one of the primary foundations of internet-based chemistry. I will also discuss the vision for ChemSpider and some of the lofty goals we are setting for the system moving forward. Crawling Across the Web of Chemistry Using ChemSpider
View more presentations from Antony Williams, ChemSpiderman.
]]> 203 0 http://cdn.slidesharecdn.com/cfakepathcambridgewhychemistryandthewebwillbenefitfromachemspider-091117160122-phpapp02-thumbnail-2?1258495379 presentation http://activitystrea.ms/schema/1.0/post http://activitystrea.ms/schema/1.0/posted Why Chemistry and the Web Will Benefit from a ChemSpider http://www.slideshare.net/AntonyWilliams/why-chemistry-and-the-web-will-benefit-from-a-chemspider
ChemSpider is a free access website for chemists built with the vision of providing a structure centric community for chemists. Vision is great…execution is better. ChemSpider is now one of the internet’s primary portals for chemistry offering access to over 23 million unique chemical structures from over 200 data sources and expanding daily. Even though there are tens if not hundreds of chemical structure databases such as literature data, chemical vendor catalogs, molecular properties, environmental data, toxicity data, analytical data etc. there has been no single way to search across them. Despite the fact that there are a large number of databases containing chemical compounds and data available online their inherent quality, accuracy and completeness remains lacking in many regards. With ChemSpider we have provided a platform whereby the chemistry community could contribute to cleaning up the data, improving the quality of data online and expanding the information available to include data such as reaction syntheses, analytical data, experimental properties and linking to other valuable resources. This presentation will provide an overview of ChemSpider and its value to chemists as a search tool, as a public repository of information and how it can become one of the primary foundations of internet-based chemistry. I will also discuss the vision for ChemSpider and some of the exciting goals we are setting for the system moving forward.]]>
ChemSpider is a free access website for chemists built with the vision of providing a structure centric community for chemists. Vision is great…execution is better. ChemSpider is now one of the internet’s primary portals for chemistry offering access to over 23 million unique chemical structures from over 200 data sources and expanding daily. Even though there are tens if not hundreds of chemical structure databases such as literature data, chemical vendor catalogs, molecular properties, environmental data, toxicity data, analytical data etc. there has been no single way to search across them. Despite the fact that there are a large number of databases containing chemical compounds and data available online their inherent quality, accuracy and completeness remains lacking in many regards. With ChemSpider we have provided a platform whereby the chemistry community could contribute to cleaning up the data, improving the quality of data online and expanding the information available to include data such as reaction syntheses, analytical data, experimental properties and linking to other valuable resources. This presentation will provide an overview of ChemSpider and its value to chemists as a search tool, as a public repository of information and how it can become one of the primary foundations of internet-based chemistry. I will also discuss the vision for ChemSpider and some of the exciting goals we are setting for the system moving forward.]]> Tue, 17 Nov 2009 21:38:14 GMT http://www.slideshare.net/AntonyWilliams/why-chemistry-and-the-web-will-benefit-from-a-chemspider AntonyWilliams@slideshare.net(AntonyWilliams) Why Chemistry and the Web Will Benefit from a ChemSpider AntonyWilliams ChemSpider is a free access website for chemists built with the vision of providing a structure centric community for chemists. Vision is great…execution is better. ChemSpider is now one of the internet’s primary portals for chemistry offering access to over 23 million unique chemical structures from over 200 data sources and expanding daily. Even though there are tens if not hundreds of chemical structure databases such as literature data, chemical vendor catalogs, molecular properties, environmental data, toxicity data, analytical data etc. there has been no single way to search across them. Despite the fact that there are a large number of databases containing chemical compounds and data available online their inherent quality, accuracy and completeness remains lacking in many regards. With ChemSpider we have provided a platform whereby the chemistry community could contribute to cleaning up the data, improving the quality of data online and expanding the information available to include data such as reaction syntheses, analytical data, experimental properties and linking to other valuable resources. This presentation will provide an overview of ChemSpider and its value to chemists as a search tool, as a public repository of information and how it can become one of the primary foundations of internet-based chemistry. I will also discuss the vision for ChemSpider and some of the exciting goals we are setting for the system moving forward. <img src="http://cdn.slidesharecdn.com/cfakepathmanchesterwhychemistryandthewebwillbenefitfromachemspider-091117153819-phpapp02-thumbnail-2?1258494013" alt ="" style="border:1px solid #C3E6D8;float:right;" /><br> ChemSpider is a free access website for chemists built with the vision of providing a structure centric community for chemists. Vision is great…execution is better. ChemSpider is now one of the internet’s primary portals for chemistry offering access to over 23 million unique chemical structures from over 200 data sources and expanding daily. Even though there are tens if not hundreds of chemical structure databases such as literature data, chemical vendor catalogs, molecular properties, environmental data, toxicity data, analytical data etc. there has been no single way to search across them. Despite the fact that there are a large number of databases containing chemical compounds and data available online their inherent quality, accuracy and completeness remains lacking in many regards. With ChemSpider we have provided a platform whereby the chemistry community could contribute to cleaning up the data, improving the quality of data online and expanding the information available to include data such as reaction syntheses, analytical data, experimental properties and linking to other valuable resources. This presentation will provide an overview of ChemSpider and its value to chemists as a search tool, as a public repository of information and how it can become one of the primary foundations of internet-based chemistry. I will also discuss the vision for ChemSpider and some of the exciting goals we are setting for the system moving forward. Why Chemistry and the Web Will Benefit from a ChemSpider
View more presentations from Antony Williams, ChemSpiderman.
]]> 192 0 http://cdn.slidesharecdn.com/cfakepathmanchesterwhychemistryandthewebwillbenefitfromachemspider-091117153819-phpapp02-thumbnail-2?1258494013 presentation http://activitystrea.ms/schema/1.0/post http://activitystrea.ms/schema/1.0/posted ChemSpider - Building a Foundation for the Semantic Web by Hosting a Crowd Sourced Databasing Platform for Chemistry http://www.slideshare.net/AntonyWilliams/chemspider-building-a-foundation-for-the-semantic-web-by-hosting-a-crowd-sourced-databasing-platform-for-chemistry
There is an increasing availability of free and open access resources for chemists to use on the internet. Coupled with the increasing availability of Open Source software tools we are in the middle of a revolution in data availability and tools to manipulate these data. ChemSpider is a free access website for chemists built with the intention of providing a structure centric community for chemists. It was developed with the intention of aggregating and indexing available sources of chemical structures and their associated information into a single searchable repository and making it available to everybody, at no charge. There are tens if not hundreds of chemical structure databases such as literature data, chemical vendor catalogs, molecular properties, environmental data, toxicity data, analytical data etc. and no single way to search across them. Despite the fact that there were a large number of databases containing chemical compounds and data available online their inherent quality, accuracy and completeness was lacking in many regards. The intention with ChemSpider was to provide a platform whereby the chemistry community could contribute to cleaning up the data, improving the quality of data online and expanding the information available to include data such as reaction syntheses, analytical data, experimental properties and linking to other valuable resources. It has grown into a resource containing over 21 million unique chemical structures from over 200 data sources. ChemSpider has enabled real time curation of the data, association of analytical data with chemical structures, real-time deposition of single or batch chemical structures (including with activity data) and transaction-based predictions of physicochemical data. The social community aspects of the system demonstrate the potential of this approach. Curation of the data continues daily and thousands of edits and depositions by members of the community have dramatically improved the quality of the data relative to other public resources for chemistry. This presentation will provide an overview of the history of ChemSpider, the present capabilities of the platform and how it can become one of the primary foundations of the semantic web for chemistry. It will also discuss some of the present projects underway since the acquisition of ChemSpider by the Royal Society of Chemistry. ]]>
There is an increasing availability of free and open access resources for chemists to use on the internet. Coupled with the increasing availability of Open Source software tools we are in the middle of a revolution in data availability and tools to manipulate these data. ChemSpider is a free access website for chemists built with the intention of providing a structure centric community for chemists. It was developed with the intention of aggregating and indexing available sources of chemical structures and their associated information into a single searchable repository and making it available to everybody, at no charge. There are tens if not hundreds of chemical structure databases such as literature data, chemical vendor catalogs, molecular properties, environmental data, toxicity data, analytical data etc. and no single way to search across them. Despite the fact that there were a large number of databases containing chemical compounds and data available online their inherent quality, accuracy and completeness was lacking in many regards. The intention with ChemSpider was to provide a platform whereby the chemistry community could contribute to cleaning up the data, improving the quality of data online and expanding the information available to include data such as reaction syntheses, analytical data, experimental properties and linking to other valuable resources. It has grown into a resource containing over 21 million unique chemical structures from over 200 data sources. ChemSpider has enabled real time curation of the data, association of analytical data with chemical structures, real-time deposition of single or batch chemical structures (including with activity data) and transaction-based predictions of physicochemical data. The social community aspects of the system demonstrate the potential of this approach. Curation of the data continues daily and thousands of edits and depositions by members of the community have dramatically improved the quality of the data relative to other public resources for chemistry. This presentation will provide an overview of the history of ChemSpider, the present capabilities of the platform and how it can become one of the primary foundations of the semantic web for chemistry. It will also discuss some of the present projects underway since the acquisition of ChemSpider by the Royal Society of Chemistry. ]]> Tue, 10 Nov 2009 11:19:43 GMT http://www.slideshare.net/AntonyWilliams/chemspider-building-a-foundation-for-the-semantic-web-by-hosting-a-crowd-sourced-databasing-platform-for-chemistry AntonyWilliams@slideshare.net(AntonyWilliams) ChemSpider - Building a Foundation for the Semantic Web by Hosting a Crowd Sourced Databasing Platform for Chemistry AntonyWilliams There is an increasing availability of free and open access resources for chemists to use on the internet. Coupled with the increasing availability of Open Source software tools we are in the middle of a revolution in data availability and tools to manipulate these data. ChemSpider is a free access website for chemists built with the intention of providing a structure centric community for chemists. It was developed with the intention of aggregating and indexing available sources of chemical structures and their associated information into a single searchable repository and making it available to everybody, at no charge. There are tens if not hundreds of chemical structure databases such as literature data, chemical vendor catalogs, molecular properties, environmental data, toxicity data, analytical data etc. and no single way to search across them. Despite the fact that there were a large number of databases containing chemical compounds and data available online their inherent quality, accuracy and completeness was lacking in many regards. The intention with ChemSpider was to provide a platform whereby the chemistry community could contribute to cleaning up the data, improving the quality of data online and expanding the information available to include data such as reaction syntheses, analytical data, experimental properties and linking to other valuable resources. It has grown into a resource containing over 21 million unique chemical structures from over 200 data sources. ChemSpider has enabled real time curation of the data, association of analytical data with chemical structures, real-time deposition of single or batch chemical structures (including with activity data) and transaction-based predictions of physicochemical data. The social community aspects of the system demonstrate the potential of this approach. Curation of the data continues daily and thousands of edits and depositions by members of the community have dramatically improved the quality of the data relative to other public resources for chemistry. This presentation will provide an overview of the history of ChemSpider, the present capabilities of the platform and how it can become one of the primary foundations of the semantic web for chemistry. It will also discuss some of the present projects underway since the acquisition of ChemSpider by the Royal Society of Chemistry. <img src="http://cdn.slidesharecdn.com/cfakepathbuildingafoundationforthesemanticwebbyhostingacrowdsourceddatabasingplatformforchemistry-091110052123-phpapp01-thumbnail-2?1257852208" alt ="" style="border:1px solid #C3E6D8;float:right;" /><br> There is an increasing availability of free and open access resources for chemists to use on the internet. Coupled with the increasing availability of Open Source software tools we are in the middle of a revolution in data availability and tools to manipulate these data. ChemSpider is a free access website for chemists built with the intention of providing a structure centric community for chemists. It was developed with the intention of aggregating and indexing available sources of chemical structures and their associated information into a single searchable repository and making it available to everybody, at no charge. There are tens if not hundreds of chemical structure databases such as literature data, chemical vendor catalogs, molecular properties, environmental data, toxicity data, analytical data etc. and no single way to search across them. Despite the fact that there were a large number of databases containing chemical compounds and data available online their inherent quality, accuracy and completeness was lacking in many regards. The intention with ChemSpider was to provide a platform whereby the chemistry community could contribute to cleaning up the data, improving the quality of data online and expanding the information available to include data such as reaction syntheses, analytical data, experimental properties and linking to other valuable resources. It has grown into a resource containing over 21 million unique chemical structures from over 200 data sources. ChemSpider has enabled real time curation of the data, association of analytical data with chemical structures, real-time deposition of single or batch chemical structures (including with activity data) and transaction-based predictions of physicochemical data. The social community aspects of the system demonstrate the potential of this approach. Curation of the data continues daily and thousands of edits and depositions by members of the community have dramatically improved the quality of the data relative to other public resources for chemistry. This presentation will provide an overview of the history of ChemSpider, the present capabilities of the platform and how it can become one of the primary foundations of the semantic web for chemistry. It will also discuss some of the present projects underway since the acquisition of ChemSpider by the Royal Society of Chemistry. ChemSpider - Building a Foundation for the Semantic Web by Hosting a Crowd Sourced Databasing Platform for Chemistry
View more presentations from Antony Williams, ChemSpiderman.
]]> 466 0 http://cdn.slidesharecdn.com/cfakepathbuildingafoundationforthesemanticwebbyhostingacrowdsourceddatabasingplatformforchemistry-091110052123-phpapp01-thumbnail-2?1257852208 presentation http://activitystrea.ms/schema/1.0/post http://activitystrea.ms/schema/1.0/posted Obtaining RCOSY-type Correlations via Covariance Processing of GCOSY Spectra http://www.slideshare.net/AntonyWilliams/obtaining-rcosytype-correlations-via-covariance-processing-of-gcosy-spectra
Observing small, long-range homonuclear coupling pathways in COSY or GCOSY spectra generally requires the time-consuming acquisition of spectra with large numbers of increments of the evolution period, t1. Covariance processing of spectra acquired with modest numbers of t1 increments, however, allows the observation of long-range coupling correlations with considerable instrument time savings. In this work results obtained from covariance processed GCOSY spectra are fully analyzed and compared to normally processed GCOSY and 80 ms zTOCSY spectra. RCOSY-type correlations are observed when remote protons both exhibit correlations to the same coupling partner. Artifact correlations are observed when protons couple to different protons that overlap or partially overlap.]]>
Observing small, long-range homonuclear coupling pathways in COSY or GCOSY spectra generally requires the time-consuming acquisition of spectra with large numbers of increments of the evolution period, t1. Covariance processing of spectra acquired with modest numbers of t1 increments, however, allows the observation of long-range coupling correlations with considerable instrument time savings. In this work results obtained from covariance processed GCOSY spectra are fully analyzed and compared to normally processed GCOSY and 80 ms zTOCSY spectra. RCOSY-type correlations are observed when remote protons both exhibit correlations to the same coupling partner. Artifact correlations are observed when protons couple to different protons that overlap or partially overlap.]]> Thu, 29 Oct 2009 16:47:33 GMT http://www.slideshare.net/AntonyWilliams/obtaining-rcosytype-correlations-via-covariance-processing-of-gcosy-spectra AntonyWilliams@slideshare.net(AntonyWilliams) Obtaining RCOSY-type Correlations via Covariance Processing of GCOSY Spectra AntonyWilliams Observing small, long-range homonuclear coupling pathways in COSY or GCOSY spectra generally requires the time-consuming acquisition of spectra with large numbers of increments of the evolution period, t1. Covariance processing of spectra acquired with modest numbers of t1 increments, however, allows the observation of long-range coupling correlations with considerable instrument time savings. In this work results obtained from covariance processed GCOSY spectra are fully analyzed and compared to normally processed GCOSY and 80 ms zTOCSY spectra. RCOSY-type correlations are observed when remote protons both exhibit correlations to the same coupling partner. Artifact correlations are observed when protons couple to different protons that overlap or partially overlap. <img src="http://cdn.slidesharecdn.com/slideshareversion-091029114742-phpapp02-thumbnail-2?1256834868" alt ="" style="border:1px solid #C3E6D8;float:right;" /><br> Observing small, long-range homonuclear coupling pathways in COSY or GCOSY spectra generally requires the time-consuming acquisition of spectra with large numbers of increments of the evolution period, t1. Covariance processing of spectra acquired with modest numbers of t1 increments, however, allows the observation of long-range coupling correlations with considerable instrument time savings. In this work results obtained from covariance processed GCOSY spectra are fully analyzed and compared to normally processed GCOSY and 80 ms zTOCSY spectra. RCOSY-type correlations are observed when remote protons both exhibit correlations to the same coupling partner. Artifact correlations are observed when protons couple to different protons that overlap or partially overlap. Obtaining RCOSY-type Correlations via Covariance Processing of GCOSY Spectra
View more documents from Antony Williams, ChemSpiderman.
]]> 136 0 http://cdn.slidesharecdn.com/slideshareversion-091029114742-phpapp02-thumbnail-2?1256834868 document http://activitystrea.ms/schema/1.0/post http://activitystrea.ms/schema/1.0/posted Internet-based Tools for Communication and Collaboration in Chemistry http://www.slideshare.net/AntonyWilliams/internetbased-tools-for-communication-and-collaboration-in-chemistry
Web-based technologies coupled with a drive for improved communication between scientists has resulted in the proliferation of scientific opinion, data and knowledge at an ever-increasing rate. The availability of tools to host wikis and blogs has provided the necessary building blocks for scientists with only a rudimentary understanding of computer software science to communicate to the masses. This newfound freedom has the ability to speed up research and sharing of results, develop extensive collaborations, conduct science in public, and in near-real time. The technologies supporting Chemistry, while immature, are fast developing to support chemical structures and reactions, analytical data support, and integration to related data sources via supporting software technologies. Communication in chemistry is already witnessing a new revolution.]]>
Web-based technologies coupled with a drive for improved communication between scientists has resulted in the proliferation of scientific opinion, data and knowledge at an ever-increasing rate. The availability of tools to host wikis and blogs has provided the necessary building blocks for scientists with only a rudimentary understanding of computer software science to communicate to the masses. This newfound freedom has the ability to speed up research and sharing of results, develop extensive collaborations, conduct science in public, and in near-real time. The technologies supporting Chemistry, while immature, are fast developing to support chemical structures and reactions, analytical data support, and integration to related data sources via supporting software technologies. Communication in chemistry is already witnessing a new revolution.]]> Thu, 29 Oct 2009 16:44:31 GMT http://www.slideshare.net/AntonyWilliams/internetbased-tools-for-communication-and-collaboration-in-chemistry AntonyWilliams@slideshare.net(AntonyWilliams) Internet-based Tools for Communication and Collaboration in Chemistry AntonyWilliams Web-based technologies coupled with a drive for improved communication between scientists has resulted in the proliferation of scientific opinion, data and knowledge at an ever-increasing rate. The availability of tools to host wikis and blogs has provided the necessary building blocks for scientists with only a rudimentary understanding of computer software science to communicate to the masses. This newfound freedom has the ability to speed up research and sharing of results, develop extensive collaborations, conduct science in public, and in near-real time. The technologies supporting Chemistry, while immature, are fast developing to support chemical structures and reactions, analytical data support, and integration to related data sources via supporting software technologies. Communication in chemistry is already witnessing a new revolution. <img src="http://cdn.slidesharecdn.com/slideshareversion-091029114448-phpapp02-thumbnail-2?1256834696" alt ="" style="border:1px solid #C3E6D8;float:right;" /><br> Web-based technologies coupled with a drive for improved communication between scientists has resulted in the proliferation of scientific opinion, data and knowledge at an ever-increasing rate. The availability of tools to host wikis and blogs has provided the necessary building blocks for scientists with only a rudimentary understanding of computer software science to communicate to the masses. This newfound freedom has the ability to speed up research and sharing of results, develop extensive collaborations, conduct science in public, and in near-real time. The technologies supporting Chemistry, while immature, are fast developing to support chemical structures and reactions, analytical data support, and integration to related data sources via supporting software technologies. Communication in chemistry is already witnessing a new revolution. Internet-based Tools for Communication and Collaboration in Chemistry
View more documents from Antony Williams, ChemSpiderman.
]]> 225 0 http://cdn.slidesharecdn.com/slideshareversion-091029114448-phpapp02-thumbnail-2?1256834696 document http://activitystrea.ms/schema/1.0/post http://activitystrea.ms/schema/1.0/posted A perspective of Publicly Accessible/Open Access Chemistry Databases http://www.slideshare.net/AntonyWilliams/a-perspective-of-publicly-accessibleopen-access-chemistry-databases
The internet has spawned access to unprecedented levels of information. For chemists, the increasing number of resources they can utilize to access chemistry-related information provides them a valuable path to discovery of information, which was previously limited to commercial and, therefore, constrained resources. The diversity of information continues to expand dramatically and, coupled with an increasing awareness for quality, curation and improved tools for focused searches, chemists can now find valuable information within a few seconds using a few keystrokes. Shifting to publicly-available resources offers great promise to the benefits of science and society yet brings with it increasing concern from commercial entities. This article discusses the benefits and disruptions associated with an increase in publicly available scientific resources.]]>
The internet has spawned access to unprecedented levels of information. For chemists, the increasing number of resources they can utilize to access chemistry-related information provides them a valuable path to discovery of information, which was previously limited to commercial and, therefore, constrained resources. The diversity of information continues to expand dramatically and, coupled with an increasing awareness for quality, curation and improved tools for focused searches, chemists can now find valuable information within a few seconds using a few keystrokes. Shifting to publicly-available resources offers great promise to the benefits of science and society yet brings with it increasing concern from commercial entities. This article discusses the benefits and disruptions associated with an increase in publicly available scientific resources.]]> Thu, 29 Oct 2009 16:37:06 GMT http://www.slideshare.net/AntonyWilliams/a-perspective-of-publicly-accessibleopen-access-chemistry-databases AntonyWilliams@slideshare.net(AntonyWilliams) A perspective of Publicly Accessible/Open Access Chemistry Databases AntonyWilliams The internet has spawned access to unprecedented levels of information. For chemists, the increasing number of resources they can utilize to access chemistry-related information provides them a valuable path to discovery of information, which was previously limited to commercial and, therefore, constrained resources. The diversity of information continues to expand dramatically and, coupled with an increasing awareness for quality, curation and improved tools for focused searches, chemists can now find valuable information within a few seconds using a few keystrokes. Shifting to publicly-available resources offers great promise to the benefits of science and society yet brings with it increasing concern from commercial entities. This article discusses the benefits and disruptions associated with an increase in publicly available scientific resources. <img src="http://cdn.slidesharecdn.com/slideshareversion-091029113714-phpapp02-thumbnail-2?1256834242" alt ="" style="border:1px solid #C3E6D8;float:right;" /><br> The internet has spawned access to unprecedented levels of information. For chemists, the increasing number of resources they can utilize to access chemistry-related information provides them a valuable path to discovery of information, which was previously limited to commercial and, therefore, constrained resources. The diversity of information continues to expand dramatically and, coupled with an increasing awareness for quality, curation and improved tools for focused searches, chemists can now find valuable information within a few seconds using a few keystrokes. Shifting to publicly-available resources offers great promise to the benefits of science and society yet brings with it increasing concern from commercial entities. This article discusses the benefits and disruptions associated with an increase in publicly available scientific resources. A perspective of Publicly Accessible/Open Access Chemistry Databases
View more documents from Antony Williams, ChemSpiderman.
]]> 229 0 http://cdn.slidesharecdn.com/slideshareversion-091029113714-phpapp02-thumbnail-2?1256834242 document http://activitystrea.ms/schema/1.0/post http://activitystrea.ms/schema/1.0/posted Public Compound Databases http://www.slideshare.net/AntonyWilliams/pblic-compound-databases
The internet has fast become the first port of call for all searches. The increasing array of chemistry-related resources now available provides chemists a direct path to the discovery of information, one previously accessed via library services and limited to commercial and costly resources. The diversity of information available online is expanding at a dramatic rate and a shift to publicly available resources offers significant opportunities in terms of the benefit to science and society. While the data available online do not generally meet the quality standards available from manually curated sources there are efforts afoot to gather scientists and “crowd source” an improvement in the quality of available data. This article will discuss the types of public compound databases available online, provide a series of example databases and focus on the benefits and disruptions associated with the increased availability of such data and integrating technologies to data-mine the available information.]]>
The internet has fast become the first port of call for all searches. The increasing array of chemistry-related resources now available provides chemists a direct path to the discovery of information, one previously accessed via library services and limited to commercial and costly resources. The diversity of information available online is expanding at a dramatic rate and a shift to publicly available resources offers significant opportunities in terms of the benefit to science and society. While the data available online do not generally meet the quality standards available from manually curated sources there are efforts afoot to gather scientists and “crowd source” an improvement in the quality of available data. This article will discuss the types of public compound databases available online, provide a series of example databases and focus on the benefits and disruptions associated with the increased availability of such data and integrating technologies to data-mine the available information.]]> Thu, 29 Oct 2009 16:21:55 GMT http://www.slideshare.net/AntonyWilliams/pblic-compound-databases AntonyWilliams@slideshare.net(AntonyWilliams) Public Compound Databases AntonyWilliams The internet has fast become the first port of call for all searches. The increasing array of chemistry-related resources now available provides chemists a direct path to the discovery of information, one previously accessed via library services and limited to commercial and costly resources. The diversity of information available online is expanding at a dramatic rate and a shift to publicly available resources offers significant opportunities in terms of the benefit to science and society. While the data available online do not generally meet the quality standards available from manually curated sources there are efforts afoot to gather scientists and “crowd source” an improvement in the quality of available data. This article will discuss the types of public compound databases available online, provide a series of example databases and focus on the benefits and disruptions associated with the increased availability of such data and integrating technologies to data-mine the available information. <img src="http://cdn.slidesharecdn.com/slideshareversion-091029112202-phpapp01-thumbnail-2?1256833457" alt ="" style="border:1px solid #C3E6D8;float:right;" /><br> The internet has fast become the first port of call for all searches. The increasing array of chemistry-related resources now available provides chemists a direct path to the discovery of information, one previously accessed via library services and limited to commercial and costly resources. The diversity of information available online is expanding at a dramatic rate and a shift to publicly available resources offers significant opportunities in terms of the benefit to science and society. While the data available online do not generally meet the quality standards available from manually curated sources there are efforts afoot to gather scientists and “crowd source” an improvement in the quality of available data. This article will discuss the types of public compound databases available online, provide a series of example databases and focus on the benefits and disruptions associated with the increased availability of such data and integrating technologies to data-mine the available information. Public Compound Databases
View more documents from Antony Williams, ChemSpiderman.
]]> 234 0 http://cdn.slidesharecdn.com/slideshareversion-091029112202-phpapp01-thumbnail-2?1256833457 document http://activitystrea.ms/schema/1.0/post http://activitystrea.ms/schema/1.0/posted Using Indirect Covariance Spectra to Identify Artifact Responses in Unsymmetrical Indirect Covariance Calculated Spectra http://www.slideshare.net/AntonyWilliams/using-indirect-covariance-spectra-to-identify-artifact-responses-in-unsymmetrical-indirect-covariance-calculated-spectra
Several groups of authors have reported studies in the areas of indirect and unsymmetrical indirect covariance NMR processing methods. Efforts have recently focused on the use of unsymmetrical indirect covariance processing methods to combine various discrete two-dimensional NMR spectra to afford the equivalent of the much less sensitive hyphenated 2D NMR experiments, for example icv-HSQC-COSY and icv-HSQC–NOESY. Alternatively, unsymmetrical indirect covariance processing methods can be used to combine multiple heteronuclear 2D spectra to afford icv-13C-15N HSQC-HMBC correlation spectra. We now report the use of responses contained in indirect covariance processed HSQC spectra as a means for the identification of artifacts in both indirect covariance and unsymmetrical indirect covariance processed 2D NMR spectra.]]>
Several groups of authors have reported studies in the areas of indirect and unsymmetrical indirect covariance NMR processing methods. Efforts have recently focused on the use of unsymmetrical indirect covariance processing methods to combine various discrete two-dimensional NMR spectra to afford the equivalent of the much less sensitive hyphenated 2D NMR experiments, for example icv-HSQC-COSY and icv-HSQC–NOESY. Alternatively, unsymmetrical indirect covariance processing methods can be used to combine multiple heteronuclear 2D spectra to afford icv-13C-15N HSQC-HMBC correlation spectra. We now report the use of responses contained in indirect covariance processed HSQC spectra as a means for the identification of artifacts in both indirect covariance and unsymmetrical indirect covariance processed 2D NMR spectra.]]> Thu, 29 Oct 2009 16:13:00 GMT http://www.slideshare.net/AntonyWilliams/using-indirect-covariance-spectra-to-identify-artifact-responses-in-unsymmetrical-indirect-covariance-calculated-spectra AntonyWilliams@slideshare.net(AntonyWilliams) Using Indirect Covariance Spectra to Identify Artifact Responses in Unsymmetrical Indirect Covariance Calculated Spectra AntonyWilliams Several groups of authors have reported studies in the areas of indirect and unsymmetrical indirect covariance NMR processing methods. Efforts have recently focused on the use of unsymmetrical indirect covariance processing methods to combine various discrete two-dimensional NMR spectra to afford the equivalent of the much less sensitive hyphenated 2D NMR experiments, for example icv-HSQC-COSY and icv-HSQC–NOESY. Alternatively, unsymmetrical indirect covariance processing methods can be used to combine multiple heteronuclear 2D spectra to afford icv-13C-15N HSQC-HMBC correlation spectra. We now report the use of responses contained in indirect covariance processed HSQC spectra as a means for the identification of artifacts in both indirect covariance and unsymmetrical indirect covariance processed 2D NMR spectra. <img src="http://cdn.slidesharecdn.com/slideshareversion-091029111312-phpapp01-thumbnail-2?1256832799" alt ="" style="border:1px solid #C3E6D8;float:right;" /><br> Several groups of authors have reported studies in the areas of indirect and unsymmetrical indirect covariance NMR processing methods. Efforts have recently focused on the use of unsymmetrical indirect covariance processing methods to combine various discrete two-dimensional NMR spectra to afford the equivalent of the much less sensitive hyphenated 2D NMR experiments, for example icv-HSQC-COSY and icv-HSQC–NOESY. Alternatively, unsymmetrical indirect covariance processing methods can be used to combine multiple heteronuclear 2D spectra to afford icv-13C-15N HSQC-HMBC correlation spectra. We now report the use of responses contained in indirect covariance processed HSQC spectra as a means for the identification of artifacts in both indirect covariance and unsymmetrical indirect covariance processed 2D NMR spectra. Using Indirect Covariance Spectra to Identify Artifact Responses in Unsymmetrical Indirect Covariance Calculated Spectra
View more documents from Antony Williams, ChemSpiderman.
]]> 130 0 http://cdn.slidesharecdn.com/slideshareversion-091029111312-phpapp01-thumbnail-2?1256832799 document http://activitystrea.ms/schema/1.0/post http://activitystrea.ms/schema/1.0/posted Applications of Computer Software for the Interpretation and Management of Mass Spectrometry Data in Pharmaceutical Science http://www.slideshare.net/AntonyWilliams/applications-of-computer-software-for-the-interpretation-and-management-of-mass-spectrometry-data-in-pharmaceutical-science
Within the last decade there has been a rapid growth in the adoption of Mass Spectrometry (MS) as a routine and facile technique not just by a group of expert level mass spectrometrists, but by a much more diverse group of non-MS related disciplines. This shift continues to be fueled by a number of factors, which can be broadly segregated into, instrumental technologies, the derived high value of the technique, the cost per sample, the derived information content, ease of use and software. Advances in sensitivity, ruggedness, reliability, ease of integration with High Performance Liquid Chromatography (HPLC), Gas Chromatography (GC) and other separation techniques and the general ease of operation of MS instrumentation can all be considered as enabling. Ultimately, the strongest driver for the wide adoption of MS has been driven by the clear value that the technique brings to so many different businesses in terms of both sample throughput and information content per sample. This expansion in the ability to create data both in terms of volume and in data density per dataset can be correlated directly with a backlog in the ability to extract, process, store and report, and thereby create the resulting high information and knowledge content which is sought. Data that are generated by the instruments in their various guises are simply binary bits and bytes and information has to be extracted via a process of conversion of data to information and knowledge. Software therefore becomes an integral, critical and enabling part of the cycle of information creation in support of compound development and chemical analysis.]]>
Within the last decade there has been a rapid growth in the adoption of Mass Spectrometry (MS) as a routine and facile technique not just by a group of expert level mass spectrometrists, but by a much more diverse group of non-MS related disciplines. This shift continues to be fueled by a number of factors, which can be broadly segregated into, instrumental technologies, the derived high value of the technique, the cost per sample, the derived information content, ease of use and software. Advances in sensitivity, ruggedness, reliability, ease of integration with High Performance Liquid Chromatography (HPLC), Gas Chromatography (GC) and other separation techniques and the general ease of operation of MS instrumentation can all be considered as enabling. Ultimately, the strongest driver for the wide adoption of MS has been driven by the clear value that the technique brings to so many different businesses in terms of both sample throughput and information content per sample. This expansion in the ability to create data both in terms of volume and in data density per dataset can be correlated directly with a backlog in the ability to extract, process, store and report, and thereby create the resulting high information and knowledge content which is sought. Data that are generated by the instruments in their various guises are simply binary bits and bytes and information has to be extracted via a process of conversion of data to information and knowledge. Software therefore becomes an integral, critical and enabling part of the cycle of information creation in support of compound development and chemical analysis.]]> Thu, 29 Oct 2009 16:03:37 GMT http://www.slideshare.net/AntonyWilliams/applications-of-computer-software-for-the-interpretation-and-management-of-mass-spectrometry-data-in-pharmaceutical-science AntonyWilliams@slideshare.net(AntonyWilliams) Applications of Computer Software for the Interpretation and Management of Mass Spectrometry Data in Pharmaceutical Science AntonyWilliams Within the last decade there has been a rapid growth in the adoption of Mass Spectrometry (MS) as a routine and facile technique not just by a group of expert level mass spectrometrists, but by a much more diverse group of non-MS related disciplines. This shift continues to be fueled by a number of factors, which can be broadly segregated into, instrumental technologies, the derived high value of the technique, the cost per sample, the derived information content, ease of use and software. Advances in sensitivity, ruggedness, reliability, ease of integration with High Performance Liquid Chromatography (HPLC), Gas Chromatography (GC) and other separation techniques and the general ease of operation of MS instrumentation can all be considered as enabling. Ultimately, the strongest driver for the wide adoption of MS has been driven by the clear value that the technique brings to so many different businesses in terms of both sample throughput and information content per sample. This expansion in the ability to create data both in terms of volume and in data density per dataset can be correlated directly with a backlog in the ability to extract, process, store and report, and thereby create the resulting high information and knowledge content which is sought. Data that are generated by the instruments in their various guises are simply binary bits and bytes and information has to be extracted via a process of conversion of data to information and knowledge. Software therefore becomes an integral, critical and enabling part of the cycle of information creation in support of compound development and chemical analysis. <img src="http://cdn.slidesharecdn.com/slideshareversion-091029110353-phpapp02-thumbnail-2?1256832247" alt ="" style="border:1px solid #C3E6D8;float:right;" /><br> Within the last decade there has been a rapid growth in the adoption of Mass Spectrometry (MS) as a routine and facile technique not just by a group of expert level mass spectrometrists, but by a much more diverse group of non-MS related disciplines. This shift continues to be fueled by a number of factors, which can be broadly segregated into, instrumental technologies, the derived high value of the technique, the cost per sample, the derived information content, ease of use and software. Advances in sensitivity, ruggedness, reliability, ease of integration with High Performance Liquid Chromatography (HPLC), Gas Chromatography (GC) and other separation techniques and the general ease of operation of MS instrumentation can all be considered as enabling. Ultimately, the strongest driver for the wide adoption of MS has been driven by the clear value that the technique brings to so many different businesses in terms of both sample throughput and information content per sample. This expansion in the ability to create data both in terms of volume and in data density per dataset can be correlated directly with a backlog in the ability to extract, process, store and report, and thereby create the resulting high information and knowledge content which is sought. Data that are generated by the instruments in their various guises are simply binary bits and bytes and information has to be extracted via a process of conversion of data to information and knowledge. Software therefore becomes an integral, critical and enabling part of the cycle of information creation in support of compound development and chemical analysis. Applications of Computer Software for the Interpretation and Management of Mass Spectrometry Data in Pharmaceutical Science
View more documents from Antony Williams, ChemSpiderman.
]]> 191 0 http://cdn.slidesharecdn.com/slideshareversion-091029110353-phpapp02-thumbnail-2?1256832247 document http://activitystrea.ms/schema/1.0/post http://activitystrea.ms/schema/1.0/posted Application of Unsymmetrical Indirect Covariance NMR Methods to the Computation of the 13C↔15N HSQC-IMPEACH and 13C↔15N HMBC-IMPEACH Correlation Spectra http://www.slideshare.net/AntonyWilliams/application-of-unsymmetrical-indirect-covariance-nmr-methods-to-the-computation-of-the-13c15n-hsqcimpeach-and-13c15n-hmbcimpeach-correlation-spectra
Utilization of long-range 1H-15N heteronuclear chemical shift correlation has continually grown in importance since the first applications were reported in 1995. More recently, indirect covariance NMR methods have been introduced followed by the development of unsymmetrical indirect covariance processing methods. The latter technique has been shown to allow the calculation of hyphenated 2D NMR data matrices from more readily acquired non-hyphenated 2D NMR spectra. We recently reported the use of unsymmetrical indirect covariance processing to combine 1H-13C GHSQC and 1H-15N GHMBC long-range spectra to yield a 13C-15N HSQC-HMBC chemical shift correlation spectrum that could not be acquired in a reasonable period of time without resorting to 15N-labeled molecules. We now report the unsymmetrical indirect covariance processing of 1H-13C GHMBC and 1H-15N IMPEACH spectra to afford a 13C-15N HMBC-IMPEACH spectrum that has the potential to span as many as 6 to 8 bonds. Correlations for carbon resonances long-range coupled to a protonated carbon in the 1H-13C HMBC spectrum are transferred via the long-range 1H-15N coupling pathway in the 1H-15N IMPEACH spectrum to afford a much broader range of correlation possibilities in the 13C-15N HMBC-IMPEACH correlation spectrum. The indole alkaloid vincamine is used as a model compound to illustrate the application of the method.]]>
Utilization of long-range 1H-15N heteronuclear chemical shift correlation has continually grown in importance since the first applications were reported in 1995. More recently, indirect covariance NMR methods have been introduced followed by the development of unsymmetrical indirect covariance processing methods. The latter technique has been shown to allow the calculation of hyphenated 2D NMR data matrices from more readily acquired non-hyphenated 2D NMR spectra. We recently reported the use of unsymmetrical indirect covariance processing to combine 1H-13C GHSQC and 1H-15N GHMBC long-range spectra to yield a 13C-15N HSQC-HMBC chemical shift correlation spectrum that could not be acquired in a reasonable period of time without resorting to 15N-labeled molecules. We now report the unsymmetrical indirect covariance processing of 1H-13C GHMBC and 1H-15N IMPEACH spectra to afford a 13C-15N HMBC-IMPEACH spectrum that has the potential to span as many as 6 to 8 bonds. Correlations for carbon resonances long-range coupled to a protonated carbon in the 1H-13C HMBC spectrum are transferred via the long-range 1H-15N coupling pathway in the 1H-15N IMPEACH spectrum to afford a much broader range of correlation possibilities in the 13C-15N HMBC-IMPEACH correlation spectrum. The indole alkaloid vincamine is used as a model compound to illustrate the application of the method.]]> Thu, 29 Oct 2009 15:57:18 GMT http://www.slideshare.net/AntonyWilliams/application-of-unsymmetrical-indirect-covariance-nmr-methods-to-the-computation-of-the-13c15n-hsqcimpeach-and-13c15n-hmbcimpeach-correlation-spectra AntonyWilliams@slideshare.net(AntonyWilliams) Application of Unsymmetrical Indirect Covariance NMR Methods to the Computation of the 13C↔15N HSQC-IMPEACH and 13C↔15N HMBC-IMPEACH Correlation Spectra AntonyWilliams Utilization of long-range 1H-15N heteronuclear chemical shift correlation has continually grown in importance since the first applications were reported in 1995. More recently, indirect covariance NMR methods have been introduced followed by the development of unsymmetrical indirect covariance processing methods. The latter technique has been shown to allow the calculation of hyphenated 2D NMR data matrices from more readily acquired non-hyphenated 2D NMR spectra. We recently reported the use of unsymmetrical indirect covariance processing to combine 1H-13C GHSQC and 1H-15N GHMBC long-range spectra to yield a 13C-15N HSQC-HMBC chemical shift correlation spectrum that could not be acquired in a reasonable period of time without resorting to 15N-labeled molecules. We now report the unsymmetrical indirect covariance processing of 1H-13C GHMBC and 1H-15N IMPEACH spectra to afford a 13C-15N HMBC-IMPEACH spectrum that has the potential to span as many as 6 to 8 bonds. Correlations for carbon resonances long-range coupled to a protonated carbon in the 1H-13C HMBC spectrum are transferred via the long-range 1H-15N coupling pathway in the 1H-15N IMPEACH spectrum to afford a much broader range of correlation possibilities in the 13C-15N HMBC-IMPEACH correlation spectrum. The indole alkaloid vincamine is used as a model compound to illustrate the application of the method. <img src="http://cdn.slidesharecdn.com/slideshareversion-091029105721-phpapp01-thumbnail-2?1256831940" alt ="" style="border:1px solid #C3E6D8;float:right;" /><br> Utilization of long-range 1H-15N heteronuclear chemical shift correlation has continually grown in importance since the first applications were reported in 1995. More recently, indirect covariance NMR methods have been introduced followed by the development of unsymmetrical indirect covariance processing methods. The latter technique has been shown to allow the calculation of hyphenated 2D NMR data matrices from more readily acquired non-hyphenated 2D NMR spectra. We recently reported the use of unsymmetrical indirect covariance processing to combine 1H-13C GHSQC and 1H-15N GHMBC long-range spectra to yield a 13C-15N HSQC-HMBC chemical shift correlation spectrum that could not be acquired in a reasonable period of time without resorting to 15N-labeled molecules. We now report the unsymmetrical indirect covariance processing of 1H-13C GHMBC and 1H-15N IMPEACH spectra to afford a 13C-15N HMBC-IMPEACH spectrum that has the potential to span as many as 6 to 8 bonds. Correlations for carbon resonances long-range coupled to a protonated carbon in the 1H-13C HMBC spectrum are transferred via the long-range 1H-15N coupling pathway in the 1H-15N IMPEACH spectrum to afford a much broader range of correlation possibilities in the 13C-15N HMBC-IMPEACH correlation spectrum. The indole alkaloid vincamine is used as a model compound to illustrate the application of the method. Application of Unsymmetrical Indirect Covariance NMR Methods to the Computation of the 13C↔15N HSQC-IMPEACH and 13C↔15N HMBC-IMPEACH Correlation Spectra
View more documents from Antony Williams, ChemSpiderman.
]]> 61 0 http://cdn.slidesharecdn.com/slideshareversion-091029105721-phpapp01-thumbnail-2?1256831940 document http://activitystrea.ms/schema/1.0/post http://activitystrea.ms/schema/1.0/posted 13C-15N Correlation via Unsymmetrical Indirect Covariance NMR: Application to Vinblastine http://www.slideshare.net/AntonyWilliams/13c15n-correlation-via-unsymmetrical-indirect-covariance-nmr-application-to-vinblastine
Unsymmetrical indirect covariance processing methods allow the derivation of hyphenated 2D NMR data from the component 2D spectra, potentially circumventing the acquisition of the much lower sensitivity hyphenated 2D NMR experimental data. Calculation of HSQC-COSY and HSQC-NOESY spectra from GHSQC, COSY, and NOESY spectra, respectively, has been reported . The use of unsymmetrical indirect covariance processing has also been applied to the combination of 1H-13C GHSQC and 1H-15N long-range correlation data (GHMBC, IMPEACH, or CIGAR-HMBC). The application of unsymmetrical indirect covariance processing to spectra of vinblastine is now reported, specifically the algorithmic extraction of 13C-15N correlations via the unsymmetrical indirect covariance processing of the combination of 1H-13C GHSQC and long-range 1H-15N GHMBC to produce the equivalent of a 13C-15N HSQC-HMBC correlation spectrum. The elimination of artifact responses with Aromatic Solvent-Induced Shifts (ASIS) is shown in addition to a method of forecasting potential artifact responses through the indirect covariance processing of the GHSQC spectrum used in the unsymmetrical indirect covariance processing.]]>
Unsymmetrical indirect covariance processing methods allow the derivation of hyphenated 2D NMR data from the component 2D spectra, potentially circumventing the acquisition of the much lower sensitivity hyphenated 2D NMR experimental data. Calculation of HSQC-COSY and HSQC-NOESY spectra from GHSQC, COSY, and NOESY spectra, respectively, has been reported . The use of unsymmetrical indirect covariance processing has also been applied to the combination of 1H-13C GHSQC and 1H-15N long-range correlation data (GHMBC, IMPEACH, or CIGAR-HMBC). The application of unsymmetrical indirect covariance processing to spectra of vinblastine is now reported, specifically the algorithmic extraction of 13C-15N correlations via the unsymmetrical indirect covariance processing of the combination of 1H-13C GHSQC and long-range 1H-15N GHMBC to produce the equivalent of a 13C-15N HSQC-HMBC correlation spectrum. The elimination of artifact responses with Aromatic Solvent-Induced Shifts (ASIS) is shown in addition to a method of forecasting potential artifact responses through the indirect covariance processing of the GHSQC spectrum used in the unsymmetrical indirect covariance processing.]]> Thu, 29 Oct 2009 15:51:35 GMT http://www.slideshare.net/AntonyWilliams/13c15n-correlation-via-unsymmetrical-indirect-covariance-nmr-application-to-vinblastine AntonyWilliams@slideshare.net(AntonyWilliams) 13C-15N Correlation via Unsymmetrical Indirect Covariance NMR: Application to Vinblastine AntonyWilliams Unsymmetrical indirect covariance processing methods allow the derivation of hyphenated 2D NMR data from the component 2D spectra, potentially circumventing the acquisition of the much lower sensitivity hyphenated 2D NMR experimental data. Calculation of HSQC-COSY and HSQC-NOESY spectra from GHSQC, COSY, and NOESY spectra, respectively, has been reported . The use of unsymmetrical indirect covariance processing has also been applied to the combination of 1H-13C GHSQC and 1H-15N long-range correlation data (GHMBC, IMPEACH, or CIGAR-HMBC). The application of unsymmetrical indirect covariance processing to spectra of vinblastine is now reported, specifically the algorithmic extraction of 13C-15N correlations via the unsymmetrical indirect covariance processing of the combination of 1H-13C GHSQC and long-range 1H-15N GHMBC to produce the equivalent of a 13C-15N HSQC-HMBC correlation spectrum. The elimination of artifact responses with Aromatic Solvent-Induced Shifts (ASIS) is shown in addition to a method of forecasting potential artifact responses through the indirect covariance processing of the GHSQC spectrum used in the unsymmetrical indirect covariance processing. <img src="http://cdn.slidesharecdn.com/slideshareversion-091029105148-phpapp01-thumbnail-2?1256831518" alt ="" style="border:1px solid #C3E6D8;float:right;" /><br> Unsymmetrical indirect covariance processing methods allow the derivation of hyphenated 2D NMR data from the component 2D spectra, potentially circumventing the acquisition of the much lower sensitivity hyphenated 2D NMR experimental data. Calculation of HSQC-COSY and HSQC-NOESY spectra from GHSQC, COSY, and NOESY spectra, respectively, has been reported . The use of unsymmetrical indirect covariance processing has also been applied to the combination of 1H-13C GHSQC and 1H-15N long-range correlation data (GHMBC, IMPEACH, or CIGAR-HMBC). The application of unsymmetrical indirect covariance processing to spectra of vinblastine is now reported, specifically the algorithmic extraction of 13C-15N correlations via the unsymmetrical indirect covariance processing of the combination of 1H-13C GHSQC and long-range 1H-15N GHMBC to produce the equivalent of a 13C-15N HSQC-HMBC correlation spectrum. The elimination of artifact responses with Aromatic Solvent-Induced Shifts (ASIS) is shown in addition to a method of forecasting potential artifact responses through the indirect covariance processing of the GHSQC spectrum used in the unsymmetrical indirect covariance processing. 13C-15N Correlation via Unsymmetrical Indirect Covariance NMR: Application to Vinblastine
View more documents from Antony Williams, ChemSpiderman.
]]> 88 0 http://cdn.slidesharecdn.com/slideshareversion-091029105148-phpapp01-thumbnail-2?1256831518 document http://activitystrea.ms/schema/1.0/post http://activitystrea.ms/schema/1.0/posted Using Unsymmetrical Indirect Covariance Processing to Calculate GHSQC-COSY Spectra http://www.slideshare.net/AntonyWilliams/using-unsymmetrical-indirect-covariance-processing-to-calculate-ghsqccosy-spectra
GHSQC-TOCSY experiments allow sorting of proton-proton connectivity information as a function of 13C chemical shift. GHSQC-TOCSY is a relatively insensitive 2D NMR experiment. Given two coherence transfer experiments, A→B and A→C, it is possible to indirectly determine B↔C. Unsymmetrical indirect covariance processing of a 1H-13C GHSQC and a GCOSY spectrum affords a GHSQC-COSY spectrum, with information content that is analogous to a GHSQC-TOCSY experiment. However GHSQC-TOCSY is of significantly lower sensitivity and requires considerably longer to acquire than either of the component experiments. Investigators needing access to GHSQC-TOCSY type data can, in principal, access it from more readily acquired 2D NMR data. Strychnine is used as a model compound to illustrate this capability.]]>
GHSQC-TOCSY experiments allow sorting of proton-proton connectivity information as a function of 13C chemical shift. GHSQC-TOCSY is a relatively insensitive 2D NMR experiment. Given two coherence transfer experiments, A→B and A→C, it is possible to indirectly determine B↔C. Unsymmetrical indirect covariance processing of a 1H-13C GHSQC and a GCOSY spectrum affords a GHSQC-COSY spectrum, with information content that is analogous to a GHSQC-TOCSY experiment. However GHSQC-TOCSY is of significantly lower sensitivity and requires considerably longer to acquire than either of the component experiments. Investigators needing access to GHSQC-TOCSY type data can, in principal, access it from more readily acquired 2D NMR data. Strychnine is used as a model compound to illustrate this capability.]]> Thu, 29 Oct 2009 15:34:59 GMT http://www.slideshare.net/AntonyWilliams/using-unsymmetrical-indirect-covariance-processing-to-calculate-ghsqccosy-spectra AntonyWilliams@slideshare.net(AntonyWilliams) Using Unsymmetrical Indirect Covariance Processing to Calculate GHSQC-COSY Spectra AntonyWilliams GHSQC-TOCSY experiments allow sorting of proton-proton connectivity information as a function of 13C chemical shift. GHSQC-TOCSY is a relatively insensitive 2D NMR experiment. Given two coherence transfer experiments, A→B and A→C, it is possible to indirectly determine B↔C. Unsymmetrical indirect covariance processing of a 1H-13C GHSQC and a GCOSY spectrum affords a GHSQC-COSY spectrum, with information content that is analogous to a GHSQC-TOCSY experiment. However GHSQC-TOCSY is of significantly lower sensitivity and requires considerably longer to acquire than either of the component experiments. Investigators needing access to GHSQC-TOCSY type data can, in principal, access it from more readily acquired 2D NMR data. Strychnine is used as a model compound to illustrate this capability. <img src="http://cdn.slidesharecdn.com/slideshareversion-091029103505-phpapp01-thumbnail-2?1256830516" alt ="" style="border:1px solid #C3E6D8;float:right;" /><br> GHSQC-TOCSY experiments allow sorting of proton-proton connectivity information as a function of 13C chemical shift. GHSQC-TOCSY is a relatively insensitive 2D NMR experiment. Given two coherence transfer experiments, A→B and A→C, it is possible to indirectly determine B↔C. Unsymmetrical indirect covariance processing of a 1H-13C GHSQC and a GCOSY spectrum affords a GHSQC-COSY spectrum, with information content that is analogous to a GHSQC-TOCSY experiment. However GHSQC-TOCSY is of significantly lower sensitivity and requires considerably longer to acquire than either of the component experiments. Investigators needing access to GHSQC-TOCSY type data can, in principal, access it from more readily acquired 2D NMR data. Strychnine is used as a model compound to illustrate this capability. Using Unsymmetrical Indirect Covariance Processing to Calculate GHSQC-COSY Spectra
View more documents from Antony Williams, ChemSpiderman.
]]> 81 0 http://cdn.slidesharecdn.com/slideshareversion-091029103505-phpapp01-thumbnail-2?1256830516 document http://activitystrea.ms/schema/1.0/post http://activitystrea.ms/schema/1.0/posted NMR Prediction Accuracy Validation http://www.slideshare.net/AntonyWilliams/nmr-prediction-accuracy-validation
The validation of performance of NMR chemical shift prediction algorithms is a challenging problem for a number of reasons. These will be discussed only at a general level in this technical evaluation since they have been discussed elsewhere. The central challenge associated with the validation of NMR shift prediction algorithms is obtaining a quality data set for validation of the prediction accuracy. If the validation data set is mainly simple structures, or structures that are well represented in the database used as the basis of the prediction algorithms then the validation exercise will not truly represent the challenges of prediction. The most valid test would be conducted on a validation set containing chemical structures which are very different from these contained within the training dataset. Ideally, an independent party without knowledge of the structures in the training set should choose the validation set, so as to avoid any bias.]]>
The validation of performance of NMR chemical shift prediction algorithms is a challenging problem for a number of reasons. These will be discussed only at a general level in this technical evaluation since they have been discussed elsewhere. The central challenge associated with the validation of NMR shift prediction algorithms is obtaining a quality data set for validation of the prediction accuracy. If the validation data set is mainly simple structures, or structures that are well represented in the database used as the basis of the prediction algorithms then the validation exercise will not truly represent the challenges of prediction. The most valid test would be conducted on a validation set containing chemical structures which are very different from these contained within the training dataset. Ideally, an independent party without knowledge of the structures in the training set should choose the validation set, so as to avoid any bias.]]> Thu, 29 Oct 2009 15:30:32 GMT http://www.slideshare.net/AntonyWilliams/nmr-prediction-accuracy-validation AntonyWilliams@slideshare.net(AntonyWilliams) NMR Prediction Accuracy Validation AntonyWilliams The validation of performance of NMR chemical shift prediction algorithms is a challenging problem for a number of reasons. These will be discussed only at a general level in this technical evaluation since they have been discussed elsewhere. The central challenge associated with the validation of NMR shift prediction algorithms is obtaining a quality data set for validation of the prediction accuracy. If the validation data set is mainly simple structures, or structures that are well represented in the database used as the basis of the prediction algorithms then the validation exercise will not truly represent the challenges of prediction. The most valid test would be conducted on a validation set containing chemical structures which are very different from these contained within the training dataset. Ideally, an independent party without knowledge of the structures in the training set should choose the validation set, so as to avoid any bias. <img src="http://cdn.slidesharecdn.com/slideshareversion-091029103042-phpapp01-thumbnail-2?1256830251" alt ="" style="border:1px solid #C3E6D8;float:right;" /><br> The validation of performance of NMR chemical shift prediction algorithms is a challenging problem for a number of reasons. These will be discussed only at a general level in this technical evaluation since they have been discussed elsewhere. The central challenge associated with the validation of NMR shift prediction algorithms is obtaining a quality data set for validation of the prediction accuracy. If the validation data set is mainly simple structures, or structures that are well represented in the database used as the basis of the prediction algorithms then the validation exercise will not truly represent the challenges of prediction. The most valid test would be conducted on a validation set containing chemical structures which are very different from these contained within the training dataset. Ideally, an independent party without knowledge of the structures in the training set should choose the validation set, so as to avoid any bias. NMR Prediction Accuracy Validation
View more documents from Antony Williams, ChemSpiderman.
]]> 87 0 http://cdn.slidesharecdn.com/slideshareversion-091029103042-phpapp01-thumbnail-2?1256830251 document http://activitystrea.ms/schema/1.0/post http://activitystrea.ms/schema/1.0/posted The Performance Validation of Neural Network Based 13C NMR Prediction Using a Publicly Available Data Source. http://www.slideshare.net/AntonyWilliams/the-performance-validation-of-neural-network-based-13c-nmr-prediction-using-a-publicly-available-data-source
The validation of the performance of a neural network based 13C NMR prediction algorithm using a test set available from an open source publicly available database, NMRShiftDB, is described. The validation was performed using a version of the database containing ca. 214,000 chemical shifts as well as for two subsets of the database to compare performance when overlap with the training set is taken into account. The first subset contained ca. 93,000 chemical shifts that were absent from the ACD\CNMR DB, the “excluded shift set” used for training of the neural network and the ACD\CNMR prediction algorithm, while the second contained ca. 121,000 shifts that were present in the ACD\CNMR DB training set, the “included shift set”. This work has shown that the mean error between experimental and predicted shifts for the entire database is 1.59 ppm, while the mean deviation for the subset with included shifts is 1.47 ppm and 1.74 ppm for excluded shifts. Since similar work has been reported online for another algorithm we compared the results with the errors determined using Robien’s CNMR Neural Network Predictor using the entire NMRShiftDB for program validation.]]>
The validation of the performance of a neural network based 13C NMR prediction algorithm using a test set available from an open source publicly available database, NMRShiftDB, is described. The validation was performed using a version of the database containing ca. 214,000 chemical shifts as well as for two subsets of the database to compare performance when overlap with the training set is taken into account. The first subset contained ca. 93,000 chemical shifts that were absent from the ACD\CNMR DB, the “excluded shift set” used for training of the neural network and the ACD\CNMR prediction algorithm, while the second contained ca. 121,000 shifts that were present in the ACD\CNMR DB training set, the “included shift set”. This work has shown that the mean error between experimental and predicted shifts for the entire database is 1.59 ppm, while the mean deviation for the subset with included shifts is 1.47 ppm and 1.74 ppm for excluded shifts. Since similar work has been reported online for another algorithm we compared the results with the errors determined using Robien’s CNMR Neural Network Predictor using the entire NMRShiftDB for program validation.]]> Thu, 29 Oct 2009 15:20:41 GMT http://www.slideshare.net/AntonyWilliams/the-performance-validation-of-neural-network-based-13c-nmr-prediction-using-a-publicly-available-data-source AntonyWilliams@slideshare.net(AntonyWilliams) The Performance Validation of Neural Network Based 13C NMR Prediction Using a Publicly Available Data Source. AntonyWilliams The validation of the performance of a neural network based 13C NMR prediction algorithm using a test set available from an open source publicly available database, NMRShiftDB, is described. The validation was performed using a version of the database containing ca. 214,000 chemical shifts as well as for two subsets of the database to compare performance when overlap with the training set is taken into account. The first subset contained ca. 93,000 chemical shifts that were absent from the ACD\CNMR DB, the “excluded shift set” used for training of the neural network and the ACD\CNMR prediction algorithm, while the second contained ca. 121,000 shifts that were present in the ACD\CNMR DB training set, the “included shift set”. This work has shown that the mean error between experimental and predicted shifts for the entire database is 1.59 ppm, while the mean deviation for the subset with included shifts is 1.47 ppm and 1.74 ppm for excluded shifts. Since similar work has been reported online for another algorithm we compared the results with the errors determined using Robien’s CNMR Neural Network Predictor using the entire NMRShiftDB for program validation. <img src="http://cdn.slidesharecdn.com/slideshareversion-091029102045-phpapp02-thumbnail-2?1256829650" alt ="" style="border:1px solid #C3E6D8;float:right;" /><br> The validation of the performance of a neural network based 13C NMR prediction algorithm using a test set available from an open source publicly available database, NMRShiftDB, is described. The validation was performed using a version of the database containing ca. 214,000 chemical shifts as well as for two subsets of the database to compare performance when overlap with the training set is taken into account. The first subset contained ca. 93,000 chemical shifts that were absent from the ACD\CNMR DB, the “excluded shift set” used for training of the neural network and the ACD\CNMR prediction algorithm, while the second contained ca. 121,000 shifts that were present in the ACD\CNMR DB training set, the “included shift set”. This work has shown that the mean error between experimental and predicted shifts for the entire database is 1.59 ppm, while the mean deviation for the subset with included shifts is 1.47 ppm and 1.74 ppm for excluded shifts. Since similar work has been reported online for another algorithm we compared the results with the errors determined using Robien’s CNMR Neural Network Predictor using the entire NMRShiftDB for program validation. The Performance Validation of Neural Network Based 13C NMR Prediction Using a Publicly Available Data Source.
View more documents from Antony Williams, ChemSpiderman.
]]> 150 0 http://cdn.slidesharecdn.com/slideshareversion-091029102045-phpapp02-thumbnail-2?1256829650 document http://activitystrea.ms/schema/1.0/post http://activitystrea.ms/schema/1.0/posted Utilizing Unsymmetrical Indirect Covariance Processing to Define 15N-13C Connectivity Networks http://www.slideshare.net/AntonyWilliams/utilizing-unsymmetrical-indirect-covariance-processing-to-define-15n13c-connectivity-networks
There has been considerable interest over the past decade in the utilization of direct and long-range 1H-15N heteronuclear shift correlation methods at natural abundance to facilitate the elucidation of small molecule structures. Recently, there has also been a high level of interest in the exploration of indirect covariance NMR methods. Our initial explorations in this area led to the development of unsymmetrical indirect covariance methods, which allow the calculation of hyphenated 2D NMR spectra such as 2D GHSQC-COSY and GHSQC-NOESY from the discrete component 2D NMR experiments. We now wish to report the utilization of unsymmetrical indirect covariance NMR methods for the combination of 1H-13C GHSQC and 1H-15N long-range (GHMBC, IMPEACH-MBC, CIGAR-HMBC, etc.) heteronuclear chemical shift correlation spectra to determine 15N-13C correlation pathways.]]>
There has been considerable interest over the past decade in the utilization of direct and long-range 1H-15N heteronuclear shift correlation methods at natural abundance to facilitate the elucidation of small molecule structures. Recently, there has also been a high level of interest in the exploration of indirect covariance NMR methods. Our initial explorations in this area led to the development of unsymmetrical indirect covariance methods, which allow the calculation of hyphenated 2D NMR spectra such as 2D GHSQC-COSY and GHSQC-NOESY from the discrete component 2D NMR experiments. We now wish to report the utilization of unsymmetrical indirect covariance NMR methods for the combination of 1H-13C GHSQC and 1H-15N long-range (GHMBC, IMPEACH-MBC, CIGAR-HMBC, etc.) heteronuclear chemical shift correlation spectra to determine 15N-13C correlation pathways.]]> Thu, 29 Oct 2009 15:13:10 GMT http://www.slideshare.net/AntonyWilliams/utilizing-unsymmetrical-indirect-covariance-processing-to-define-15n13c-connectivity-networks AntonyWilliams@slideshare.net(AntonyWilliams) Utilizing Unsymmetrical Indirect Covariance Processing to Define 15N-13C Connectivity Networks AntonyWilliams There has been considerable interest over the past decade in the utilization of direct and long-range 1H-15N heteronuclear shift correlation methods at natural abundance to facilitate the elucidation of small molecule structures. Recently, there has also been a high level of interest in the exploration of indirect covariance NMR methods. Our initial explorations in this area led to the development of unsymmetrical indirect covariance methods, which allow the calculation of hyphenated 2D NMR spectra such as 2D GHSQC-COSY and GHSQC-NOESY from the discrete component 2D NMR experiments. We now wish to report the utilization of unsymmetrical indirect covariance NMR methods for the combination of 1H-13C GHSQC and 1H-15N long-range (GHMBC, IMPEACH-MBC, CIGAR-HMBC, etc.) heteronuclear chemical shift correlation spectra to determine 15N-13C correlation pathways. <img src="http://cdn.slidesharecdn.com/slideshareversion-091029101317-phpapp02-thumbnail-2?1256829206" alt ="" style="border:1px solid #C3E6D8;float:right;" /><br> There has been considerable interest over the past decade in the utilization of direct and long-range 1H-15N heteronuclear shift correlation methods at natural abundance to facilitate the elucidation of small molecule structures. Recently, there has also been a high level of interest in the exploration of indirect covariance NMR methods. Our initial explorations in this area led to the development of unsymmetrical indirect covariance methods, which allow the calculation of hyphenated 2D NMR spectra such as 2D GHSQC-COSY and GHSQC-NOESY from the discrete component 2D NMR experiments. We now wish to report the utilization of unsymmetrical indirect covariance NMR methods for the combination of 1H-13C GHSQC and 1H-15N long-range (GHMBC, IMPEACH-MBC, CIGAR-HMBC, etc.) heteronuclear chemical shift correlation spectra to determine 15N-13C correlation pathways. Utilizing Unsymmetrical Indirect Covariance Processing to Define 15N-13C Connectivity Networks
View more documents from Antony Williams, ChemSpiderman.
]]> 69 0 http://cdn.slidesharecdn.com/slideshareversion-091029101317-phpapp02-thumbnail-2?1256829206 document http://activitystrea.ms/schema/1.0/post http://activitystrea.ms/schema/1.0/posted Towards More Reliable 13C and 1H Chemical Shift Prediction: A Systematic Comparison of Neural Network and Least Squares Regression Based Approaches http://www.slideshare.net/AntonyWilliams/towards-more-reliable-13c-and-1h-chemical-shift-prediction-a-systematic-comparison-of-neural-network-and-least-squares-regression-based-approaches
The efficacy of neural network (NN) and partial least squares (PLS) methods is compared for the prediction of NMR chemical shifts for both 1H and 13C nuclei using very large databases containing millions of chemical shifts. The chemical structure description scheme used in this work is based on individual atoms rather than functional groups. The performances of each of the methods were optimized in a systematic manner described in this work. Both of the methods, least squares and neural network analysis, produce results of a very similar quality but the least squares algorithm is approximately 2-3 times faster.]]>
The efficacy of neural network (NN) and partial least squares (PLS) methods is compared for the prediction of NMR chemical shifts for both 1H and 13C nuclei using very large databases containing millions of chemical shifts. The chemical structure description scheme used in this work is based on individual atoms rather than functional groups. The performances of each of the methods were optimized in a systematic manner described in this work. Both of the methods, least squares and neural network analysis, produce results of a very similar quality but the least squares algorithm is approximately 2-3 times faster.]]> Thu, 29 Oct 2009 15:05:15 GMT http://www.slideshare.net/AntonyWilliams/towards-more-reliable-13c-and-1h-chemical-shift-prediction-a-systematic-comparison-of-neural-network-and-least-squares-regression-based-approaches AntonyWilliams@slideshare.net(AntonyWilliams) Towards More Reliable 13C and 1H Chemical Shift Prediction: A Systematic Comparison of Neural Network and Least Squares Regression Based Approaches AntonyWilliams The efficacy of neural network (NN) and partial least squares (PLS) methods is compared for the prediction of NMR chemical shifts for both 1H and 13C nuclei using very large databases containing millions of chemical shifts. The chemical structure description scheme used in this work is based on individual atoms rather than functional groups. The performances of each of the methods were optimized in a systematic manner described in this work. Both of the methods, least squares and neural network analysis, produce results of a very similar quality but the least squares algorithm is approximately 2-3 times faster. <img src="http://cdn.slidesharecdn.com/slideshareversion-091029100524-phpapp02-thumbnail-2?1256828731" alt ="" style="border:1px solid #C3E6D8;float:right;" /><br> The efficacy of neural network (NN) and partial least squares (PLS) methods is compared for the prediction of NMR chemical shifts for both 1H and 13C nuclei using very large databases containing millions of chemical shifts. The chemical structure description scheme used in this work is based on individual atoms rather than functional groups. The performances of each of the methods were optimized in a systematic manner described in this work. Both of the methods, least squares and neural network analysis, produce results of a very similar quality but the least squares algorithm is approximately 2-3 times faster. Towards More Reliable 13C and 1H Chemical Shift Prediction: A Systematic Comparison of Neural Network and Least Squares Regression Based Approaches
View more documents from Antony Williams, ChemSpiderman.
]]> 145 0 http://cdn.slidesharecdn.com/slideshareversion-091029100524-phpapp02-thumbnail-2?1256828731 document http://activitystrea.ms/schema/1.0/post http://activitystrea.ms/schema/1.0/posted
SlideShare | Get your SlideShare Playlist
]]>
SlideShare | Get your SlideShare Playlist
]]>
SlideShare | Get your Presentation Pack
]]>
SlideShare | Get your Presentation Pack
]]>
Get your own Widget
]]> http://cdn.slidesharecdn.com/profile-photo-AntonyWilliams?1256101470 I&rsquo;m a person who cares about Chemistry and providing a way for the community to gain access to data, specifically high quality data. I care about the quality of chemistry on the internet and about the dissemination of information to the chemistry community. www.chemspider.com/blog http://cdn.slidesharecdn.com/citizenscientistsandtheircontributionstointernetbasedchemistry-091205221548-phpapp02-thumbnail?1260073448 AntonyWilliams/citizen-scientists-and-their-contributions-to-internet-based-chemistry Citizen Scientists and... http://cdn.slidesharecdn.com/cfakepathtamingthewildwestofinternetbasedchemistryyoucanhelp-091203163012-phpapp01-thumbnail?1259879500 AntonyWilliams/taming-the-wild-west-of-internet-based-chemistry-you-can-help Taming The Wild West O... http://cdn.slidesharecdn.com/chemspiderhowthewisdomofthecrowdscanimprovethequalityofchemistryontheinternet-091202145749-phpapp02-thumbnail?1259788267 AntonyWilliams/chemspider-and-how-the-wisdom-of-the-crowds-can-improve-the-quality-of-chemistry-on-the-internet ChemSpider and How Th...