MassChemSite is a software dedicated to the structure elucidation of organic molecules produced in chemical reactions based on High Resolution Mass Spectroscopy (HRMS). The application field of MassChemSite is variated: C-H functionalization synthesis, Forced Degradation studies, AgroSciences, by-products identification, targeted analysis…
MassChemSite 3.1 includes the fix of some bugs found in MassChemSite 3.0.4 plus some new features:
- Improved UV detection:
MassChemSite 3.1 includes an improvement of the algorithm aimed for detect UV peaks. This new improvement improves the identification of peaks considering a better treatment from the noise. Additionally, it includes extra settings to allow the user to specify certain anticipation or delay of the UV signal related to the LC-MS one.
- Improvement of peak detection for saturated signals in UNIFI data:
Saturated data from Waters instrument compatible to UNIFI can now be pre-processed providing better results thanks to the saturation threshold included in MassChemSite.
- New chemical monitoring workflow for targeted analysis:
Chemical Monitoring workflow present in MassChemSite 3.0 was totally refurbished! The new Chemical Monitoring was thought as a targeted workflow ready to detect and identify more than 1000 compounds in a single run. Results are displayed in a compound-centric view to make an easy identification of the compounds of interest.
The approach consists in the interpretation of Liquid Chromatography in tandem with Mass Spectroscopy (LC-MS) data in order to identify chromatographic peaks related to the compound of interest and the suggestions of chemical structures compatible with the MS data. The application scope of the software is both small molecules and peptides until 5.000 in molecular weight.
The development of the final commercially available product was co-financed by FEDER (Fons Europeu de desenvolupament regional) and the Generalitat de Catalunya via Acció.
MCS Training documents
- Tutorial_MCS_01. Introduction to processing settings and reaction library manager
- Tutorial_MCS_02. MassChemSite derivatization workflow, single experiment: Identification of degradation compounds of lansoprazole under acidic stress conditions using UV data
- Tutorial_MCS_03. MassChemSite derivatization workflow, multiple experiment without sample list: Identification of degradation compounds of lansoprazole under acidic stress conditions at different timepoints
- Tutorial_MCS_04. MassChemSite derivatization workflow, multiple experiment with sample list: Late-Stage functionalization of C-H bonds
- Tutorial_MCS_05. Glipizide degradation: running samples from a UNIFI server using the Derivatization single experiment workflow
- Tutorial_MCS_06. Glipizide degradation: running samples from a UNIFI server using the Derivatization multiple experiment workflow
- Tutorial_MCS_07. Reaction Tracking workflow, single experiment: Detecting and identifying unexpected byproducts in PROTACs synthesis
- Tutorial_MCS_08. Reaction Tracking workflow, multiple experiment: Detecting and identifying unexpected byproducts in PROTACs synthesis at different timepoints
- Tutorial_MCS_09. Chemical Monitoring workflow, single experiment: finding insecticides in agricultural samples
- Tutorial_MCS_10. Chemical Monitoring workflow, multiple experiment: finding insecticides in different agricultural samples
Pharma – Data Analysis – Compound Degradation
Articles:
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February 2023.
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- 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:
- Forced Degradation Studies For Chemicals
- Practical Applications for Drug Discovery 2020 Webinar. Elisabeth Ortega-Carrasco
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 Spectroçmetry 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
Chemistry – Compound Degradation
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
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
