MoleCalc™ is a trademark of The Digital Chemistry Company and is exclusively licensed by The Digital Chemistry Company. Features • Enter and display formulas using standard chemical notation with the ease of the Macintosh graphical user interface. • Select constituent elements of compounds quickly using the standard “periodic table” layout without keyboard input. • Calculate weight of compounds containing any of the known 109 elements • Calculate weight of compounds containing commonly used stable isotopes • Calculated weight can be displayed to the correct significant figures depending upon the selected constitutent elements • Calculate weights and errors based on the 1989 Report of the Commission on Atomic Weights and Isotopic Abundances of the IUPAC • Displays Hill formula for entered compound • Displays weight percent or weight fraction of each constituent element of the entered compound • Supports Cut&Paste for transfer of results to other applications such as spreadsheet/wordprocessor. Registration The demonstration copy of MoleCalc™ has the following features disabled; • Cut&Paste for transfer of results to other applications such as spreadsheet/wordprocessor. • Use of elements with atomic number greater than 9 with entered compounds. To obtain a full operational copy of MoleCalc™ print the post card by clicking the Post Card button, and fill in the address and payment details (US$15 via credit card, or US$20 by bank draft, or equivalent in your local currency). Fax or mail the post card to the following address; The Digital Chemistry Company PO Box 332M Manunda, Cairns 4870, Queensland AUSTRALIA. fax: (+61) 70 322756 email: digichem@internetnorth.com.au Upon receipt of the post card a registration number will be posted/faxed to you. Entering this registration number into the REGO field at the bottom of the “About MoleCalc™...” window will enable all features within this demo copy of MoleCalc™. Distribution Policy The demonstration copy of MoleCalc™ is provided free of charge to all Macintosh users. It may be distributed freely, provided that both the software and this documentation are always distributed together, in whole and unchanged. The demonstration copy of MoleCalc™ may not be sold or offered for sale, or included with another software product offered for sale, except with the express written permission of the Digital Chemistry Company. Companies that distribute public domain/ freeware/shareware software for profit are expressly prohibited from distributing MoleCalc™ except with the express written permission of the Digital Chemistry Company. On-line Help Entering formula's • Formula’s are assembled using the same notation and logic as when using pencil and paper, except that the mouse is used to select desired elements by clicking. • Simply point and click the mouse on the desired element(s). Each successive click on a particular element increments the count for that occurance of the element in the formula. For example, to enter the formula CÉHÖ; click the "key" for carbon twice, followed by four clicks on the key for hydrogen. • Alternatively, the numeric subscript of an element in the formula can be added by clicking on the “numeric keypad” after clicking the desired element. For example, to enter carbon in the formula CÉÅHÖÉ; click the "key" for carbon, followed by clicking the "2" and "0" keys. • Parentheses in formula’s are fully supported with upto ten levels of nesting. For example, to enter the formula (CHÑ)ÉCHÉ; click the "(" key followed by the entry for CHÑ (see above), and then the ")" key followed by "2" and then the remaining entry for CHÉ (see above). Number of Decimal Places in the Calculated Weight The radio buttons in the “Decimal Places in Weight” section of the Preferences Dialog box control the number of decimal places displayed in the calculated weight of the entered formula. The Preferences Dialog box is displayed by choosing the Prefs item from the File menu. If the “To Significant Figures in Atomic Data” radio button is selected, the displayed calculated weight of the entered formula will show the correct significant figures depending upon the uncertainty in the atomic weights of the selected constitutent elements. Displaying Calculated Weight Error The total weight error in entered formula due to uncertainces in the atomic weights of the selected elements will be displayed if the “Show ± Error with Molecular Weight” check box is clicked in the Preferences Dialog box. The Preferences Dialog box is displayed by choosing the Prefs item from the File menu. Displaying the Hill formula Clicking on the formula toggles the display between the Hill formula (carbon then hydrogen followed by the other elements of the compound in alpabetical order) and the entered formula as input by the user. Showing Weight Percent/Fraction Successively clicking displays the weight percent or weight fraction of each element within the entered formula. The radio buttons in the “Display Fragment Weights” section of the Preferences Dialog box control whether the weight percent or weight fraction is displayed. The Preferences Dialog box is displayed by choosing the Prefs item from the File menu. Water of Hydration Water of hydration can be added to a formula by clicking the ".HÉO" key, with each successive click incrementing the count. Water of hydration can only be added to the end of a formula. No further additions can be made to the formula once water(s) of hydration have been added. Element Keypad • Used to select the constituents of entered formulas. • The layout follows the standard “periodic table of the elements” style. • Each successive click on a particular element increments the count for that occurance of the element in the formula. Numeric Keypad "%" key - successive clicks cycle through the weight percent or weight fraction of each element within the entered formula. ".HÉO" key - successive clicks increment the count for the number of water(s) of hydration for the entered formula. "CE" key - clears the entered formula and displayed weight. "(" and ")" key - parentheses used to group portions of a entered formula. "0" to "9" keys - to allow alternate entry of large atom count subscripts. Isotope Keypad Used in the same fashion as the “element keypad” keys to incorporate commonly used stable isotopes into entered formulas. Preferences Settings • The Preferences Dialog box is displayed by choosing the Prefs item from the File menu. • “Click in Window Close Box” section has radio buttons which toggle the function of the standard close box in the upper left hand corner of the main window. A click in the close box either quits the application or only closes the main window. If the main window is only closed, it can be redisplayed using the “Show” item in the File menu. • “Decimal Places in Weight” section has radio buttons which control the number of significant figures in the displayed calculated weight of the entered formula. • “Show Error in Weight” check box controls if the error in the calculated weight of the entered formula due to uncertainty in the atomic weights of the constituent elements is displayed. • “Display Fragment Weights” section has radio buttons which toggle if the weight percent or weight fraction is displayed for constituent elements when using the “percent” key on the “numeric keypad” section. • “Cut & Paste Orientation” section has radio buttons which toggle the “direction” in which the calculated weight and weight error are pasted into applications such as spreadsheets and wordprocessors. Legal Considerations MoleCalc™ copyright © 1993-94 The Digital Chemistry Company. All rights reserved. MoleCalc™ is a trademark of The Digital Chemistry Company and is exclusively licensed by The Digital Chemistry Company. THE DIGITAL CHEMISTRY COMPANY MAKES NO WARRANTIES, EXPRESS OR IMPLIED, INCLUDING WITHOUT LIMITATION THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE, REGARDING THE SOFTWARE. THE DIGITAL CHEMISTRY COMPANY DOES NOT WARRANT, GUARANTEE OR MAKE ANY REPRESENTATIONS REGARDING THE USE OR THE RESULTS OF THE USE OF THE SOFTWARE IN TERMS OF ITS CORRECTNESS, ACCURACY, RELIABILITY, CURRENTNESS OR OTHERWISE. THE ENTIRE RISK AS TO THE RESULTS AND PERFORMANCE OF THE SOFTWARE IS ASSUMED BY YOU. THE EXCLUSION OF IMPLIED WARRANTIES IS NOT PERMITTED BY SOME STATES. THE ABOVE EXCLUSION MAY NOT APPLY TO YOU. IN NO EVENT WILL THE DIGITAL CHEMISTRY COMPANY AND OR THE DIRECTORS, OFFICERS, EMPLOYEES OR AGENTS BE LIABLE TO YOU FOR ANY CONSEQUENTIAL, INCIDENTAL OR INDIRECT DAMAGES (INCLUDING DAMAGES FOR THE LOSS OF BUSINESS INFORMATION, AND THE LIKE) ARISING OUT OF THE USE OR INABILITY TO USE THE SOFTWARE EVEN IF THE DIGITAL CHEMISTRY COMPANY HAS BEEN ADVISED OF THE POSSIBILITY OF SUCH DAMAGES. BECAUSE SOME STATES DO NOT ALLOW THE EXCLUSION OR LIMITATION OF LIABILITY FOR CONSEQUENTIAL OR INCIDENTAL DAMAGES, THE ABOVE LIMITATIONS MAY NOT APPLY TO YOU. The Digital Chemistry Company liability to you for actual damages from any course whatsoever, and regardless of the form of the action (whether in contract, tort (including negligence), product liability or otherwise) will be limited to the price paid for the software MoleCalc™ . THE DIGITAL CHEMISTRY COMPANY LICENSE AGREEMENT This is a legal contract between you, the end user, and The Digital Chemistry Company. The accompanying software program MoleCalc™ is licensed by The Digital Chemistry Company and agreement with the copyright holder to you as: granting you the right to use one copy of the software on a single computer or terminal. If you install this software on a network, you must purchase a separate copy of the software for each terminal in use on the network. The software MoleCalc™is owned and copyrighted by The Digital Chemistry Company and is protected by United States copyright laws and international treaty provisions. The Digital Chemistry Company is the sole and exclusive licensee for manufacture and distribution, such license having been granted by the copyright holder. You may not rent or lease this software. You may not reverse engineer, decompile, disassemble or create derivative works from this software.