What is checked and what is not
The questions of the checklist in Section 5.1 of the ChemRxiv preprint (section numbers below refer to the preprint). The detailed criteria are given in the registered protocol, version 1.2.
| Item | Question | Status | Why |
|---|---|---|---|
| 1 | Does every signal have a place in the structure, and does the number of protons match the integrals? | Partly | Number of protons only; needs SMILES or an HRMS formula. Whether every signal has a place needs assignment |
| 2 | Are the chemical shifts consistent with the structure (Section 2.1)? | Not checked | Needs assignment and expert judgment |
| 3 | Does every coupling constant have a partner, that is, does the same value appear in the signal of the coupled proton? | Checked | H–F and H–P couplings: only the presence of the splitting in the 19F or 31P description is checked |
| 4 | Is each multiplicity consistent with the number of neighbors that the structure provides? | Checked; 4(b) partly | 4(b): necessary condition only, without assignment |
| 5 | Are the reported couplings consistent with the resolution of the spectrum, as judged from the residual solvent signal (Section 2.2)? A coupling smaller than the line width cannot have been measured. A coupling that should be resolved but is missing from the description needs an explanation. | Planned | Needs the line width of the spectrum |
| 6 | Is first-order notation used only where the first-order conditions hold (Section 2.3)? Otherwise, the signal is a multiplet (m). | Checked | 6(a) needs SMILES; 6(b) needs the spectrometer frequency |
| 7 | Is a signal whose appearance differs from how it arises labeled as apparent (app), so that its line spacings are not reported as coupling constants (Section 4)? Broadening that hides a coupling expected at the given resolution calls for “app”; “br” indicates only that a line is broader than the others. The two labels can be combined. | Not checked | Needs assignment |