| Mass Spec |
Rule 13/13C isotope |
Not used |
Rule 13 or 13C used, however error resulting in ±2 carbons obtained |
Rule 13 or 13C used, however error resulting in ±2 carbons obtained |
Rule 13 or 13C used, however error resulting in ±1 carbon obtained |
Number of carbons calculated correctly |
| MW |
Not used |
Incorrect number of carbons identified, molecular formula does not match molecular ion mass |
Incorrect number of carbons identified, however molecular formula matches molecular ion mass |
Correct number of carbons found, and formula matches the molecular ion mass, however molecular formula incorrect for other reasons |
Correct Molecular Formula Found |
| Isotope N,X |
Not used |
|
|
|
Significant isotope effects correctly interpreted |
| Decomposition Products |
Not used |
Few decomposition products calculated, no structural significance noted |
Few decomposition products calculated, however significant misinterpretations present, leading to significant errors in corresponding substructures |
Some decomposition signals correctly identified, however minor misinterpretations present, leading to minor errors in corresponding substructures |
Significant decomposition signals correctly identified with corresponding substructure |
| IR |
Functional Groups |
No determinations made or all determinations incorrect |
Some functional groups determined, however significant misinterpretations present, leading to significant errors |
Most functional groups determined, however significant misinterpretations present, leading to significant errors |
Most functional groups determined, however minor misinterpretations present, leading to minor errors |
All significant functional groups correctly identified. Functional groups not present identified as such. |
| 1HNMR |
# Chemical Environments |
No determination made |
Number of chemical environments incorrectly identified, ±2 units |
Minor error in determination of chemical environments, ±1 unit |
Number of chemical environments determined, however determination is incorrect due to overlapping signals that are difficult to interpret |
Number of chemical environments correctly identified |
| Spin-Spin Coupling |
No determinations made or all determinations incorrect |
Some indication that spin-spin coupling determinations were used, however no systematic approach used, leading to significant errors |
Systematic determination of spin-spin coupling used, however significant misinterpretations present, leading to significant errors |
Systematic determination of spin-spin coupling used, however minor misinterpretations present, leading to minor errors |
Splitting patterns correctly identified and number of neighbors correctly determined |
| Integration |
No determinations made or all determinations incorrect |
Some indication that integration values were used, however no systematic approach used, leading to significant errors |
Systematic determination of integration values used, however significant misinterpretations present, leading to significant errors |
Systematic determination of integration values used, however minor misinterpretations present, leading to minor errors |
Integration Values used to correctly determine the number of hydrogens giving rise to each signal |
| Assignment |
No determinations made or all determinations incorrect |
Some substructure identification performed, no systematic approach used, significant major errors made in assignments |
Systematic approach used in substructure identification, however significant misinterpretations present, leading to significant errors in assignments |
Systematic approach used in substructure identification, however minor misinterpretations present, leading to minor errors in assignments |
All chemical signals correctly interpreted into structural subunits |
| 13CNMR |
# Chemical Environments |
No determination made |
Number of chemical environments incorrectly identified, ±2 units |
Minor error in determination of chemical environments, ±1 unit |
Number of chemical environments determined, however determination is incorrect due to overlapping signals that are difficult to interpret |
Number of chemical environments correctly identified |
| Assignment |
No determinations made or all determinations incorrect |
Some substructure identification performed, no systematic approach used, significant major errors made in assignments |
Systematic approach used in substructure identification, however significant misinterpretations present, leading to significant errors in assignments |
Systematic approach used in substructure identification, however minor misinterpretations present, leading to minor errors in assignments |
All chemical signals correctly interpreted into structural subunits |
| Analysis |
Units of Unsaturation |
Not found |
Major error in calculation of units of unsaturation, ±2 units |
Minor error in calculation of units of unsaturation, ±1 unit |
Units of unsaturation determined, however a mathematical error results in an incorrect determination |
Units of unsaturation correctly determined |
| Propose Structures |
No structures proposed |
A single compound proposed |
At least two structural isomers considered |
More than two structural isomers considered |
All reasonable structural isomers considered |
| Structure Determination |
No analysis completed on proposed structures |
Analysis performed on single compound overlooking major flaws in proposed structure leading to an incorrect determination |
Analysis performed on multiple structural isomers, however major inconsistencies between spectroscopic data and proposed structures overlooked leading to an incorrect determination |
Analysis performed on multiple structural isomers, however minor inconsistencies between spectroscopic data and proposed structures overlooked leading to an incorrect determination |
Proposed structures analyzed to correctly determine the compound in question |