Salt and/or ester parent identification algorithm not guaranteed

[adrian]

The algorithm used to detect parents of a salt and/or ester works when nomenclature conventions are followed and the name is relatively simple!

However, in some cases it is necessary to examine the molecular structure to determine the parent chemicals.

Because the algorithm does not possess human judgement and cannot examine molecular structure this ticket calls for a workaround. The program flow is currently:

• If "reaction product" is in the name do nothing. This also catches "reaction products" (plural). It is up to the user (Author) to understand the chemical characteristics and manually add hazards.

• Detect "salts" and/or "esters" (ie., plural) in the chemical name and if detected create a Note entitled "Salts or esters" indicating the user needs to understand the chemical characteristics and manually add hazards.

• Detect "salt" and/or "ester" (ie., singular) in the chemical name and if detected work out a list of two or more parent names and ...

• For each parent name in the list, check Chemintro's embedded references and if found, include that parent's hazards among the chemical hazards, auto-documenting them in a Note entitled "Salt and/or ester parent hazards"

This ticket will adjust/extend the program flow so that:

• In the case of "reaction product", auto-create a Note indicating the software will not attempt to detect any hazards and the user is reponsible for doing so.

• When creating a Note entitled "Salts or esters" add a line to the note indicating the software will not attempt to detect any hazards and the user is reponsible for doing so.

• In all cases where a note entitled "Salt and/or ester parent hazards" is auto-created, an extra line is added which indicates not all parents may have been detected and it is the responsibility of the user to manually attach parent hazards if necessary.

• For all such Notes which mention user responsibility (previous three dot points), add a rider to the effect that examination of the molecular structure may be necessary to determine the actual parent chemicals.

• For all such Notes which mention user responsibility, add an acknowledgment suffix detectable by the system and which requires the user to physically acknowledge it.