Data found in publications can frequently be directly copied and pasted into Cranium and Synapse documents. Very often however, the data must first be modified or rearranged into the applications' tabular format. The Scratch Pad Edit dialog provides numerous tools for making such modifications and rearrangements.
For example, consider the liquid density data shown to the right taken from the reference: Diego Gómez-Díaz, Juan C. Mejuto and José M. Navaza. "Physicochemical Properties of Liquid Mixtures. 1. Viscosity, Density, Surface Tension and Refractive Index of Cyclohexane + 2,2,4-Trimethylpentane Binary Liquid Systems from 25 °C to 50 °C." Journal of Chemical and Engineering Data. Volume 46, number 3, page 720-724, 2001.
The article's text states that the uncertainty in the temperature is ±0.05 °C and the uncertainty in the density is ±0.004 g/cm3.
|2,2,4-Trimethylpentane + Cyclohexane at 25 °C
|x1 [mol frac]
To paste values into Cranium or Synapse, we must have a table of values consisting of the temperature, composition of component 1, composition of component 2, and the data value. It is thus necessary to use the Scratchpad dialog to modify the current values.
The equation will be evaluated in each of the selected cells.
The Scratchpad Dialog provides capabilities for replacing text, appending values, trasposing cells, regressing data and many more operations. The following table details these capabilities.
|Data Values: the dialog's large table enables both the display and selection of values. Each value is displayed within a table cell. Clicking the left mouse button within a cell selects that cell. Clicking the left mouse button within a cell and then dragging the mouse while continuing to hold the button down will select a range of cells.
|Text Delimiters: when text is pasted into the dialog's table, it will be divided into a set of terms each of which will be entered into a separate table cell. The divisions will be made at each delimiter. The Text Delimiters set of controls enables you to specify which delimiters should be used for this term division. For example, if you copy a set of numbers from a spreadsheet, they are typically separated by tabs. Copying text from a Microft Word document or a PDF would typically results in terms separated by spaces. Thus, you would need to check the Space delimiter option for proper pasting.
|Paste Delimiter Options: this option determines how consecutive delimiters are considered. For example, should a text string with two numbers separated by two spaces be pasted into two cells, where each cell contains a number, or three cells, where a blank cell is inserted between the two cells containing numbers because of the extra delimiter.
Edit: selecting a single cell and
pressing the Edit
button activates the Value Edit dialog.
You can enter any value into the dialog's Value control. Clicking the right mouse button within the edit control displays the standard commands menu which provides commands for copying, pasting, changing case and other functions. (See documentation on Common Menu Commands for additional details.)
Replace: very often when copying and
pasting values from documents, additional characters
such as footnotes, commas and spaces will also be
included. Also, documents that have been processed
using character recognition software sometimes
contain errors in which a scanned character was
misidentified as another character.
Selecting one or more table cells and pressing the dialog's Replace button, activates the Text Replacement Dialog.
Enter the substring you wish to replace in the Current Text String control and the text you wish to add in the Replacement Text String control. The dialog's List button displays a list of characters that commonly need to be replaced.
Also note that is very common to replace a character with a "blank", i.e., to enter a value into the Current Text String control and then to leave the Replacement Text String control empty.
Append: sometimes, despite the best
selection of delimiters, pasted values are
separated into tables cells when they actually
represent a single term that should be in a
single cell. Selecting a range of table cells and
then pressing the Append button will result in
all the values in a row being appended into a
single term displayed in the leftmost row.
For example, consider the table cells shown in the following image:
Selecting the cells and pressing the dialog's Append button concatenates the terms of each row together placing the result in the leftmost cell.
The Append command inserts a space between appended cell values. If this is not the desired result, the Replace button can be used to remove these inserted spaces.
|Insert: selecting a single cell and pressing the dialog's Insert button displays a submenu enabling you to choose commands for either Insert Down or Insert Right. Choosing the Insert Down command, will move all values in the selected column, starting with the selected row, one row downward. Choosing the Insert Right command, will move all values in the selected row, starting with the selected column, one column toward the right.
|Clear: pressing the dialog's Clear button removes all values from the selected cells.
|Clear All: pressing the dialog's Clear All button removes all values from the Data Values table.
|Undo: pressing the dialog's Undo button will undo the last operation. Pressing the Undo button a second time will undo the previous undo, i.e., it is equivalent to a "redo" command.
|Cut: copies values from the selected cells to the clipboard and then clears the values.
|Copy: copies values from the selected cells to the clipboard.
|Paste: pastes values from the clipboard into table cells. Note that only a single cell may be selected when executing the paste command. Values will be pasted in columns to right and rows below this selected cell.
Transpose: transfers the value from a
selected cell to its corresponding tranposed
cell. For example, a value in Row x, Column y
will be transferred to Row y, Column x.
Transposing values is often needed when pasting tables. For example, the following image shows a common layout of temperature dependent values.
Selecting these cells and pressing the dialog's Transpose button will transfer the values to the cells shown in the image below.
Note that after transposing values, you can use the Replace button to remove the characters surrounding the temperature values before futher copying and pasting.
Function: pressing the Function button
activates the Cell Function Dialog which enables
you to insert calculated values into selected
cells. For example, given the row of values
shown in the following image:
we select several rows beneath the entered row, press the dialog's Function button and enter the following function terms:
Pressing the Cell Function Dialog's Calculate button will perform the calulation for each selected cell.
See documentation on the Cell Function Dialog for additional details.
Statistics: pressing the dialog's Statistics
button performs basic calculations on the values
in the selected cells and displays them in the Data
Regress: selecting a range of cells and
pressing the dialog's Regress button activates
the Values Regression Dialog enabling you to
regress one column of values against functions
of one or more other columns of values. (At
least two rows and two columns of values must
be selected in order to perform a regression.)
See documentation on the Values Regression Dialog for details.
|Add Rows: appends additional rows onto the bottom of the Data Values table.
|Add Columns: appends additional rows onto the righthand side of the Data Values table.
|Getting Started using Synapse
|provides a quick tour of Synapse's capabilities including examples of chemical product design.
|Getting Started using Cranium
|provides a quick tour of Cranium's capabilities including a discussion of structure editing.
|Estimating Chemical Properties
|a short video demonstrating how to estimate the physical properties of chemicals using either Synapse or Cranium.
|Estimating Mixture Properties
|a short video demonstrating how to estimate the physical properties of mixtures using either Synapse or Cranium.