Compounds

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Compounds in Xtalbase are unique that is all users share the same set of compounds and do not use multiple instances of identical compounds. The entries in the compounds database describe unique components in aqueous solution that is substances, which only differ in their protonation state or substances with a different number of attached waters belong to the same entry. There is for instance only one entry for sodium phosphate. A compound can both be a standard or a user defined compound. Most of the entries in the compounds database can only be edited by the administrator. Users can define new compounds and edit them. Only the user and the administrator can view a newly created compound. If appropriate user-owned compound entries can be moved to the public domain and thus made accessible to all users. After this change only the system administrator can edit the compound

In the compounds list you see in batches all available compounds (the common set of compounds and your own compounds). Some of the compound parameters can be edited directly in this view. The compounds can always be displayed individually, copied or be used to define a new stock solution. They can only be edited or removed by its owner or the administrator. The compounds list also contains links to the stocks that are based on the compounds, as well as action links, with which one can create new stocks.

The display view displays all viewable compound parameters. In this view the molecular mass can be calculated from the formula once a formula is submitted.

view compounds

Fields in the compounds table

Key	Database field	Header	Description
NUMID	NUMID	NUMID	The numerical id.
ID	ID	Short name	The short name of the compound.
Owner	OWNER	Owner	To be able to view and use a compound the compound must either be owned by you or the admin user.
Dat	DAT	last update	The date on which the compound was last changed.
CASRegNR	CASREGNR	CAS registry number	The CAS (Chemical Abstracts Service) registry number of the compound.
Name	NAME	Full name	The full name of the compound.
Alias	ALIAS	Alias	This field contains alternative names of the compound.
Classes	CLASSES	Compound classes	The compound classes are organized according to properties that are important for crystallization. A compound can belong to more than one class.
Formula	FORMULA	Formula	This column contains the sum formula of the compound. The formula may only contain alphanumerical characters and brackets. The formula can be used to calculate the molecular weight.
MolecularWeight	MOLWEIGHT	Molecular weight [g/mol]	The molecular weight of the compound in g/mol. The molecular weight can be calculated from the formula.
LowPH	LOWPH	Min. pH	The minimum pH is the lowest possible pH of this stock when the stock is chosen by random. This parameter is only used when the stock is used as buffer.
HighPH	HIGHPH	Max. pH	The maximum pH is the lowest possible pH of this stock when the stock is chosen by random. This parameter is only used when the stock is used as buffer.
Density	DENSITY	Density [g/ml]	The density is used to transform % (w/v) concentrations into % (v/v) concentrations and vice versa.
NSolComp	NSOLCOMP	Number of components in solution	The number of components in solution is used to calculate the vapor pressure of the drop versus the vapor pressure of the reservoir.
Solubility	SOLUBILITY	Solubility [g/ml]	The solubility of the compound in [g/ml].
Share	SHARE	Shares	The Share field is used to give other users viewing or modifying rights for a certain object. Permissions can be given to specific users, to the group to which the object owner belongs to and to all users.
Viscosity	VISCOSITY	Viscosity	The viscosity field is currently not used but is reserved for future use.

Actions in the compounds table

Icon	Description
	display (and edit) the compound
	create a new compound
	copy the current compound
	make a new stock based on the current compound
	view compounds
	delete the compound
	export compound data
	export multiple compounds
	update the compound

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