Documentation

Evidence and confidence

Why Spectra ranking is not confirmation, how confidence depends on the data you submitted, and when to abstain.

Ranking is not confirmation

Confirmation is a human act: the chemist accepts a structure for a report, a batch release, or a publication. Spectra can only rank candidates against the submitted evidence.

Confidence is conditional

Match values assume:

• the spectrum is the sample you think it is
• referencing and processing are adequate
• the true structure is inside the searchable space
• the case is close enough to the regimes the models have seen

Change any of those and the number changes meaning.

Candidate recall matters

If the correct molecule is absent from the retrieval space, the top of the list can still look tidy. Always ask what could have been missed, especially for novel synthetic impurities or unpublished natural products.

Mixtures and overlap

A one-compound ranking on a mixture will try to explain too much with too little. Componentization helps only when signals can be separated honestly. Overlap is a reason to abstain or to isolate.

When to abstain or escalate

Abstain when residuals stay large, when two analogues cannot be separated, when metadata are missing, or when the decision is regulated and the method is not validated for that use. Escalate to a senior spectroscopist or a full structure-elucidation campaign.

The chemist remains responsible for the final interpretation.