WebChembase is an application to archive, process, report and explore Product Identification (Prod ID) data from different experimental sources. Technically, it is a Java application that runs on a Java application server that connects to a database server, which is accessible to the user by a web browser.
Therefore, WebChembase is running on an internal server that should be reachable by anyone in the organization through the Intranet. Since the application has been developed as independent of the database server, it can run in multiple systems (MySQL, Oracle, Microsoft SQL, etc..). Once the Java application and database servers are set up the deployment of the application is simple, reducing the maintenance time.
WebChembase uses as input the files generated by MassChemSite/Product that can be automatically or manually upload to the server. The instruments are connected to a computer, where the raw data files are processed by MassChemSite and the result files are sent to the WebChembase server. Once the file is received by WebChembase they are located in a section of the database call “Pending Experiments” waiting for the review and approval of the Chemist experts.
After the save and approval of the expert the state of the experiments is moved from “Pending” to “approved” and they are then visible to the rest of the organization.
WBC Training documents
- Tutorial_WCB_01 WebChembase guided tour: presenting the menus and uploading your first experiment
- Tutorial_WCB_02 Getting processed files on WebChembase part I: using batch processor connection to WebChembase protocols
- Tutorial_WCB_03 Getting processed files on WebChembase part I: using batch processor connection to WebChembase protocols
- Tutorial_WCB_04 Reviewing C-H functionalization experiment results: Approval process, part I
- Tutorial_WCB_05 Reviewing C-H functionalization experiment results: Approval process, part II
- Tutorial_WCB_06 Approved experiment: Report and Derivatization pathway analysis tools
- Tutorial_WCB_07 Processing MassChemSite experiments in WebChembase I: using experiment window
- Tutorial_WCB_08 Processing MassChemSite experiments in WebChembase II: using templates and sample list
- Tutorial_WCB_09 Targeted analysis using Chemical Monitoring workflow
Pharma – Data Analysis – Compound Degradation
Articles:
- Automatic Identification of Lansoprazole Degradants under Stress Conditions by LC-HRMS with MassChemSite and WebChembase
- June 2021. Stefano Bonciarelli, Jenny Desantis*, Laura Goracci, Lydia Siragusa, Ismael Zamora, Elisabeth Ortega-Carrasco*
Posters:
- Automation of data analysis in High-Troughput Experimentation using WebChembase server application
- ESOC 2021. European Symposium on Organic Chemistry. Virtual Mini Symposium. July 2021
Videos:
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- Forced Degradation Studies For Chemicals
- Practical Applications for Drug Discovery 2020 Webinar. Elisabeth Ortega-Carrasco
- Forced Degradation Studies For Chemicals
Biopharma – Data Analysis – Peptide Degradation
Posters:
- Automatization of structural elucidation workflow for detecting degradation impurities in Peptides
- February 2020. Elisabeth Ortega-Carrasco, Blanca Serra, Ismael Zamora
- High resolution Mass Spectrometry with automated data analysis to support structural elucidation of degradation impurities of small peptides
- AAPS 2019 PHARMSCI 360, San Antonio (United States of America)… 03 November, 2019
Videos:
- Proprietary Peptide Visualization Within MassMetaSite
- Practical Applications for Drug Discovery 2020 Webinar. Tatiana Radchenko
Biopharma – Data Analysis – Synthesis
Posters:
- Automatization of structural elucidation workflow for detecting degradation impurities in Peptides
- February 2020. Elisabeth Ortega-Carrasco, Blanca Serra, Ismael Zamora
- High resolution Mass Spectrometry with automated data analysis to support structural elucidation of degradation impurities of small peptides
- AAPS 2019 PHARMSCI 360, San Antonio (United States of America)… 03 November, 2019
Chemistry – Compound Degradation
Articles:
- Automatic Identification of Lansoprazole Degradants under Stress Conditions by LC-HRMS with MassChemSite and WebChembase
- June 2021. Stefano Bonciarelli, Jenny Desantis*, Laura Goracci, Lydia Siragusa, Ismael Zamora, Elisabeth Ortega-Carrasco*
Posters:
- Automation of Routine HRMS Analysis using MassChemSite and WebChembase using lansoprazole forced degradation as case study
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August 2021. 61st Annual Land o’ Lakes Pharmaceutical Analysis Conference. Elisabeth Ortega-Carrasco, Luca Morettoni, Fabien Fontaine, Ismael Zamora
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Videos:
- Forced Degradation Studies For Chemicals
- Practical Applications for Drug Discovery 2020 Webinar. Elisabeth Ortega-Carrasco
Chemistry – Synthesis
Articles:
- Enabling Efficient Late‐Stage Functionalization of Drug‐Like Molecules with LC‐MS and Reaction‐Driven Data Processing
- European Journal of Organic Chemistry, 2017. Huifang Yao, Yong Liu, Sriram Tyagarajan, Eric Streckfuss, Mikhail Reibarkh, Kuanchang Chen, Ismael Zamora, Fabien Fontaine, Laura Goracci, Roy Helmy, Kevin P. Bateman, Shane W. Krska
Posters:
- Automation of data analysis in High-Troughput Experimentation using WebChembase server application
- ESOC July 2021. European Symposium on Organic Chemistry. Elisabeth Ortega-Carrasco, Jenny Desantis, Stefano Bonciarelli, Laura Goracci, Ismael Zamora
- A Case Study Of The MassChemSite Reaction Tracking Workflow: Detecting And Identifying Byproducts During PROTAC Synthesis
- 68th ASMS Conference on Mass Spectrometry and Allied Topics Reboot. Online. June 2020
- Structural Elucidation Tools To Enhance Organic Synthesis Productivity
- 66th ASMS Conference on Mass Spectrometry and Allied Topics, San Diego (United States of America). 06 June 2018
- Towards an automatic structure elucidation process in various chemical workflows by LC-HRMS and NMR data analysis
- 254th ACS National Meeting, Washington DC (United States of America) 20 August 2017
- An innovative algorithm to elucidate the structure of unknown compounds using tandem Mass Spectrometry and NMR data
- 65th ASMS Conference on Mass Spectrometry and Allied Topics, Indianapolis, IN (United States of America) 04 June 2017
Videos:
- PROTAC Analysis: Analysis Of Chemical Reactions
- Practical Applications for Drug Discovery 2020 Webinar. Elisabeth Ortega-Carrasco
- Late Stage Functionalization Automation Of MS Driven Structure Elucidation
- Practical Applications for Drug Discovery 2020 Webinar. Elisabeth Ortega-Carrasco
Food – Analysis Of Soil And Water For Pesticides
Articles:
- Degradation studies of dimethachlor in soils and water by UHPLC-HRMS: putative elucidation of unknown metabolites
- February 2020. López-Ruiz R; Romero-González R; Ortega-Carrasco E; Martínez Vidal JL; Garrido Frenich A
- Nutritional and lipidomics biomarkers of docosahexaenoic acid-based multivitamin therapy in pediatric NASH
- February 2019. Torquato P, Giusepponi D, Alisi A, Galarini R, Bartolini D, Piroddi M, Goracci L, Di Veroli A, Cruciani G, Crudele A, Nobili V, Galli F.
Environmental – Soil And Water Analysis
Articles:
- Degradation studies of dimethachlor in soils and water by UHPLC-HRMS: putative elucidation of unknown metabolites
- February 2020. López-Ruiz R; Romero-González R; Ortega-Carrasco E; Martínez Vidal JL; Garrido Frenich A
Posters:
- Automatic MS Data Analysis to reveal the metabolic pathways of pesticides in fruits and soils
- 256th ACS National Meeting, Boston, MA (United States of America) 21 August, 2018
Environmental – Dissipation Analysis For Multiple Pesticides
Articles:
- Dissipation studies of famoxadone in vegetables under greenhouse conditions using liquid chromatography coupled to high-resolution mass spectrometry: putative elucidation of a new metabolite
- September 2019. López-Ruiz R; Romero-González R; Ortega-Carrasco E; Garrido Frenich A
- Dissipation kinetic studies of fenamidone and propamocarb in vegetables under greenhouse conditions using liquid and gas chromatography coupled to high-resolution mass spectrometry
- July 2019. López-Ruiz R; Romero-González R; Serra B; Garrido Frenich A
