Y17-35 – Chemical reactions

The Thermo SIG met from 10:30 am till 12:40 pm (Central European Time).

Agenda: modify the chapter on Compound Slates in order to integrate the revised approach on context-awareness.

Participants: Sergej BLAGOV (BASF), Jasper van BATEN (AmsterCHEM), Mark STIJNMAN (Shell Global Solutions), Bjørn MARIBO-MOGENSEN (Hafnium Labs), Michel PONS (CO-LaN)

Outcome: the discussion started today about requirement REQ-03-CRS which states “a Chemical Reaction Server with an active Material Object must restrict its hierarchy of Chemical Reactions to those Chemical Reactions for which all participating Compounds are present in the Compound list on the active Material Object. ”

The first point discussed was a rewriting of the requirement since it refers to a hierarchy of reactions and this concept of hierarchy has been abandoned.

Then it was the matter to also reword the rationale of this requirement. This led to taking into consideration the comment made some time ago by M. STIJNMAN on this requirement. Is it the responsability of the Chemical Reaction Server to figure out which set of reactions need to be handed over to the Material Object and subsequently to a Reactor or is it the responsibility of the Material Object to figure out which reactions out of the ones detailed by the Chemical Reaction Server are consistent with the set of Compounds present in Compound Slates?

To try to resolve this question, a possible, but not unique, sequence of actions was detailed starting from selecting a subset of Compounds in a Compound Slate supported by a Property Package to the selection of an external Chemical Reaction Server while doing the adequate mapping of Compounds between a Material Object and the Chemical Reaction Server. The sequence was not finalized at the end of the conference call and will be picked up again on November 6, 2017. In the meantime a number of issues in the expression of several requirements of the same section of the document as REQ-03-CRS will be addressed off-line.