Chemically Intelligent Experiment Data Management

Transcription

1 Chemically Intelligent Experiment Data Management Offering tools specifically designed to optimize the workflow of synthetic, medicinal, process and analytical chemists, the E-WorkBook Suite delivers a complete environment for chemistry research data management.

2 Providing chemistry extensions and specific tools that support and simplify the day-to-day research of chemists, the E-WorkBook Suite s chemical intelligence allows researchers to capture and store knowledge securely in a searchable environment. Scientists can combine contextual data along with reaction details, Microsoft Office documents, external files and linked data sources to ensure that all knowledge is captured in one place. The E-WorkBook Suite offers an auditable, IP-secure environment that enables drag and drop, file import and direct data entry. Register single or multiple compounds directly from the E-WorkBook experiment to corporate registration systems Collate and analyze search results to optimize experimental conditions

3 Key Features The E-WorkBook Suite s key features include: Reaction drawing and stoichiometric calculations Property calculations and chemically intelligent spreadsheets to view compound libraries and analyze chemical data Single and bulk compound registration Parallel synthesis library enumeration Industry-standard chemistry searching (SSS, exact, similarity, reaction transformation, product/reactant, etc) with full stereo and tautomer support User or globally-definable structure rendering options (bond lengths, stereochemistry, aromatic representations, atom colors and default font size) with in situ structure refinement Ability to search for any experimental term (structure, yield, purity, catalyst, etc) required by the user not limited to a restrictive formsbased framework Flexible tools and open supported API to integrate with any in-house system to insert inventory data, compound IDs, test results etc. Direct integration with many industry-standard chemistry drawing packages, such as ChemDraw and MDL ISIS/Draw plus the ability to cut and paste into E-WorkBook Ability to integrate property calculators and IUPAC name generator directly into structure tables Analytical and group task management and tracking Direct rendering and capture of many analytical data formats, e.g., JCamp, NetCDF, etc. Annotate and search images and analytical data Extensive Range of Tools The chemistry extensions to the E-WorkBook Suite provide a wide range of tools to assist scientists who need to work with chemical information on a regular basis. Flexible stoichiometry tables assist with reaction preparation and can be extended to include property calculations or any required terms. Compound libraries can be quickly and easily enumerated using the parallel synthesis tools and registered to compound databases.

4 Parallel synthesis library enumeration and manipulation, with the results mapped to a plate well or a table according to the user s preference Safety data, forms, MSDS sheets and other information can be embedded within your experiments either by importing files or automatic lookups. Enforce health and safety procedures as part of your experiment write-up and access common terms such as safety data, salts, solvents and reaction conditions The E-WorkBook Suite s intuitive and powerful search tools not only allow chemically intelligent searching by substructure, exact and similarity match on compounds and reactions, but can also search any other data or meta data present in the system. This includes reaction conditions, catalysts and solvents, analytical results, synthesizing chemistry, product yield, comments, date, project or any other data that has been captured.

5 Create, save and share chemically intelligent searches for structures and other data or reaction conditions In addition to returning result lists, the E-WorkBook Suite s built-in tools enable users to automatically collate search results for further analysis, charting and reporting giving you greater insight into the work being done in your organization. And because E-WorkBook s open framework can be used in different disciplines, it is easy to perform crossdepartmental searches, gathering biological, screening, DMPK and chemical data into one place for more in-depth analysis. Integrated Cross-Discipline Compliant Framework The E-WorkBook Suite also offers, in addition to its chemistry extensions, a set of complementary biological experimental data management extensions that can capture any data type from disparate sources. Data types include instrument data, LIMS data, statistical analysis, graphical data and typical text-based observations that support both in vitro and in vivo studies in secondary pharmacology, DMPK, metabolite ID, bioanalytical, toxicology and safety research. In short the E-WorkBook Suite manages all chemistry and biological research data in a single fully GxP- and 21 CFR part 11-compliant environment, delivering easy-to-use and effective laboratory data and knowledge management.

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