Electronic Laboratory Notebook Description
Designed for synthetic organic chemists
Operating Systems:
- Windows XP, Windows 7 or Windows 8 with Microsoft .NET Framework 4
Requirements:
- None, stand-alone software
Data:
- All notebook data (structure & text) is encrypted and saved on the user PC hard disk.
- Notebooks can have a maximum of 99 pages.
- The user can choose a 2-3 letter code to idendify itself/group in naming each notebook.
- Option to have a supplementary protection to the data with a username/password.
- Date of creation, of last modification (scheme, stoichiometry, experimental) and of closing is saved.
- The final closing requires a username/password signature.
Notebook Features:
- Simple user interface.
- Navigation using buttons (first-previous-next-last).
- Auto-save every min. or manual saving.
- Optional title for each experiment.
- Print the page for a conventional ink signature, or save as a windows .xps document.
- Date, time and page is showed on top toolbar.
- Create a "new" blank experiment, create as "next step" experiment (copy the product of current page and paste as starting material) or "clone" the current with simple button click.
- Visual clue showing that the experiment is opened or closed (green=opened, red=closed).
- Closed experiments can be modified visually but cannot be saved.
- Closed experiment can be modified and/or clone as a new entry.
- Number of currently opened experiments is shown in the top toolbar.
- Table of contents as reaction schemes/yields (click to navigate).
- Divided in 4 functional areas: Drawing, Grid, Experimental & TLC (a click in one of these will activate/show some specific toolbars & functions).
Drawing Structures:
- Simple mouse click or using keyboard (arrows and s,d,t,a,b) to draw bonds
- Selection of bond types and sub-types (3 differents alpha/beta bond sizes)
- Most common atoms are accessible from top toolbar (C,H,N,O,P,S,Si,F,Cl,Br,I) (whole periodic table with expansion) or by using the keyboard letters
- Many aromatic or aliphatic rings (some pre-defined with heteroatoms!)
- Heteroatoms within a rings can be moved/rotated with right clicks)
- Double bonds within a rings can be moved/rotated with left clicks)
- Many functional groups (and protective groups) available as text in listbox sorted by the linking atom (C,N,O,S,P). These menus are on top of the canvas or in a selected set as a single panel (spacebar to show/hide)
- Exact mass showed on canvas, formula and molecular weight are auto-synchronized within the calculation grid below
- Structure of selected molecules (amino acids) are available by listbox selection/drag-drop
- Structure can be saved/retrieved by selection/drag-drop in the corresponding "Saved" molecule menu
- Scheme can be printed (separately from the whole page)
- Scheme can accept a molecule on solid support(left panel button) as starting material/product or as a reagent
- User can manually add text on the scheme. Note that text on the arrow can optionally be added automatically with reagent selection
Grid for stoichiometric calculations:
- Molecules on scheme are auto-synchronized for formula/molecular weight and mmols
- Divided into 4 groups:
- Starting materials from the scheme (left of arrow) listed from left to right
- Reagents selected using the included database (Magasin, >5000 entries)
- Reaction solvent selected using the included database
- Products from the scheme (right of arrow) listed from left to right
- Mouse move in the grid area will highlight cells which can be modified
- Modifications in quantities/mmols/equivalents/percent purity/density/concentration will trigger auto-calculations
- If a density value is present, quantity will appear as volume
- If a concentration value is present, quantity will appear as volume
- If a quantity/mmols of a limiting reagent is modified, all reagents/products will be updated accordingly
- If a reaction solvent is present, the reaction concentration [] with be calculated for starting materials
- Grid columns/header on display can be customised (Show button)
- Reagent header is also a button for accessing/searching the database of common reagents/building blocks
- Solvent header is also a button for accessing a list of common solvents
Reagent database
- Database of most common commercial reagents & building blocks
- Currently over 5000 entries
- Data includes densities, bp, mp, CAS/MDL and structures when available
- Sophisticated and novel search engine:
- by text: IUPAC, acronym, trivial (sorted by starting with letters only (prefix/numbers/greek letters etc. not used for sorting)
- by CAS number, MDL number
- by chemical types: ex. aromatics, heterocyclics, imidazoles, bases, catalysis, amino acids, ligand etc.
- by ring types
- by functional groups ex. CO2H, OH, carbodiimide etc.
- Structure/formula/MW/density/CAS will be shown upon mouse move over the listed compound
- Reagents/solvent set can be saved and retrieved later
- Local list of reagents can be imported as text file
Eperimental procedure & references:
- Up to 10 pre-define text can be save and recall (left panel button)
- List of keywords link to grid or set of usual choices for temperature, solvent etc.
- Stoichiometry of reagents from grid or scheme is synchronized automatically
- A separate references text block with list of organic chemistry journals (right-click)