The Green Lab Notebook is a powerful editor for structure-centric multistep chemical reactions. The primary interface handles data entry and management with a number of supporting features. It has many data interoperability features, and provides automatic calculation of green chemistry metrics.
The Green Lab Notebook (GLN) is a tool that is designed primarily for capturing chemical reactions. It is structure-centric and divides the reaction up into individual components (reactants, reagents and products) in order that they can be classified and balanced. Quantities such as mass or volume can be entered for these components, and are combined with structure, stoichiometry, density, concentration and yield in order to automatically calculate related quantities whenever possible. Green chemistry metrics are always displayed for a reaction whenever there is enough information to calculate them.
The app has strong information sharing capabilities, including importing and exporting in a variety of formats, both of the informatics and graphical varieties. A number of customisable supporting data collections are provided, such as common solvents (with green properties), sketcher templates and a molecular scratch sheet.
The app is available on the iTunes AppStore. It runs on iPhone, iPod and iPad devices, and is optimised for all geometries (including portrait and landscape).
Version 1.0 of the Green Lab Notebook is a a minimum viable product release. The app provides the core editing, viewing and interoperability for experiments. There are a great many additional features planned for the app, which will be delivered through periodic releases.
On loading, the app presents a main menu which contains a number of panels:
The central unit used by the Green Lab Notebook is the datasheet, which can be thought of as a single file, which contains some number of chemically relevant data, such as molecules, reactions, experiments, etc. An individual entry in a datasheet is referred to as a row, and a collection of datasheets is referred to as a folder.
Most of the panels shown on the main menu represent either a single datasheet, or a group of datasheets (folder). In each of these cases, the graphical summary shown on the main screen shows the first few molecules or reactions within the underlying data. Tapping on the main area will open the corresponding editor, while tapping on the icon at the top left will bring up a high level action menu that is specific to that panel.
There are two panels that do not correspond to existing data: the information panel contains icons which are intended to be helpful, such as about and feedback. The create experiment panel has the sole purpose of prompting for the creation of a new experiment datasheet, which can then be populated with data.
The most important kind of datasheet used by the Green Lab Notebook is the experiment. Each entry in an experiment datasheet contains a chemical reaction (which can be multistep), corresponding properties and quantities, and other metadata. Most of the action takes place by editing and viewing experiment datasheets.
The solvents folder is a collection of datasheets that contain information about laboratory solvents. These are initially populated with information from the green solvents data (see: Green Solvents). They can also be customised by editing, deleting and adding new solvents.
The scratch sheet is a collection of molecular structures that operates like a chemical clipboard. Structures can be conveniently copied back and forth between experiments.
The template folder is a group of datasheets each of which has a structural fragment theme. These fragments play an important role in drawing new chemical structures, as they can be fused and grafted onto a current drawing. This is particularly useful for large fragments or anything that is tedious to redraw frequently, or hard to remember the structure of. The list can be customised according to personal needs.
The Green Lab Notebook allows the drawing and management of chemical reaction experiments. The app is structure centric, and takes care to represent reactions in a way that is meaningful to both human scientists and machine algorithms, which makes it suitable both for creating graphical output, and for storing and using within informatics systems. The always-on automatic calculation of green chemistry metrics (atom economy, process mass intensity and E-factor), and convenient availability of common solvents with green properties, encourages consideration of environmental effects of chemistry.