Structure Data Formats Structure Editor supports two kinds of structure formats: MDL MOLfiles(SDF-files), with the*.mol ( sdf)extension, and HighChem Mcs format(Maximal Compressed Structure), with the *.mcs extension. These formats are also supported in the Database Manager module Templates are stored in MCS-format, using the extension*.tml One of Mass Frontiers particularly useful features is the ability to restrict a search by a set of structural constraints, the so called GoodBad" ch comparing an unknown spectrum only with the spect ra of ketons. This feature provides an endless range of possibilities to target your search results with. The " Good-Bad"structures are stored in the directory .. \Constraints, and the structures are saved in MSC-format(*. mcs). The program automatically retrieves all MCS-structures from .. \Constraints directory and puts them in a" Good-Bad"list box in the Constraints dialog box. Structure Layout Mass Frontier is a layout powerhouse For structures, as well as for other objects, you can change almost any thing that it is possible change. Every layout setting change also affects printing and copying into Clipboard, except background color, which affects only screen display in the Mass Frontier program. The various layout items allow you to tailor the graph ics to your individual report or pub lication needs. To open Structure Layout dialog window ●Cl button in the structure editor window Choose the Options I Structure Layout menu item By default the symbols for hydrogen atoms attached to carbon atoms are not displayed (example a). If you wish to display them select Show Carbon Symbols (example b) in the Structure Layout dialog box. Hydrogen atoms are only displayed for carbons if the show Carbon Symbols check box is clicked. otherwise corresponding hydrogens are displayed for heteroatoms only Note: If you draw nonisotopic explicit hydrogen atoms(example c)these are removed in the Fragments Mechanisms window, as they in make the mechanism network unclear, especially for complex hydrogen rearrangement steps. a substructure search ignores the number and positions of hydrogen atoms. H HC、<CH H The structure layout settings apply to all structures in Mass Frontier simultaneously. This means that if you change a structure layout item all structu res in the structure Dior, Dhtabag ManageR, Fas feclunsms, Fragmentation Library, and Fmgments Comparator modules are affectedStructure Data Formats Structu re Editor supports two kinds of structure formats: MDL MOL-files (SDF-files), with the *.mol (*.sdf) extension, and HighChem MCS format (Maximal Compressed Structure), with the *.mcs extension. These formats are also supported in the Database Manager module. Templates are stored in MCS-format, using the extension *.tml. One of Mass Frontier's particularly useful features is the ability to restrict a search by a set of structural constraints, the so called "Good-Bad" list. For example, you can instruct the program to conduct a library search comparing an unknown spectrum only with the spect ra of ketons. This feature provides an endless range of possibilities to target your search results with. The “Good-Bad” structures are stored in the directory ..\Constraints, and the structures are saved in MSC-format (*.mcs). The program automatically retrieves all MCS-structures from ..\Constraints directory and puts them in a “Good-Bad” list box in the Constraints dialog box. Structure Layout Mass Frontier is a layout powerhouse. For structures, as well as for other objects, you can change almost anything that it is possible to change. Every layout setting change also affects printing and copying into Clipboard, except background color, which affects only screen display in the Mass Frontier program. The various layout items allow you to tailor the graphics to your individual report or publication needs. To open Structure Layout dialog window, • Click on the Structure Layout button in the Structure Editor window. • Choose the Options | Structure Layout menu item. By default the symbols for hydrogen atoms attached to carbon atoms are not displayed (example a). If you wish to display them select Show Carbon Symbols (example b) in the Structure Layout dialog box. Hydrogen atoms are only displayed for carbons if the Show Carbon Symbols check box is clicked. Otherwise corresponding hydrogens are displayed for heteroatoms only. Note: If you draw nonisotopic explicit hydrogen atoms (example c) these are removed in the Fragments & Mechanisms window, as they can make the mechanism network unclear, especially for complex hydrogen rearrangement steps. A substructure search ignores the number and positions of hydrogen atoms. The structure layout settings apply to all structures in Mass Frontier simultaneously. This means that if you change a structure layout item, all structu res in the Structure Editor, Database Manager, Fragments & Mechanisms, Fragmentation Library, and Fragments Comparator modules are affected