During reaction screening, it is sometimes the case that we'll try to quantify the peak areas of all components we identify (leftover starting materials and the product(s)). Some questions are:
How do we record the amount of a starting material left over? If we have one limiting reactant, we can use the conversion field. But what if we quantify species other than the limiting reactant? Are these species reported as products?
If we do have multiple products tied to a single analysis, how do we interpret uses_authentic_standard and uses_internal_standard? These are defined at the analysis level, not the product level, so ambiguity is introduced. What if a calibration curve was generated for the intended product but we have an impurity whose identity we infer from an MS peak and whose yield we crudely estimate from uncalibrated LC areas?
During reaction screening, it is sometimes the case that we'll try to quantify the peak areas of all components we identify (leftover starting materials and the product(s)). Some questions are:
uses_authentic_standardanduses_internal_standard? These are defined at the analysis level, not the product level, so ambiguity is introduced. What if a calibration curve was generated for the intended product but we have an impurity whose identity we infer from an MS peak and whose yield we crudely estimate from uncalibrated LC areas?