[alexlp]

Вопрос: относительно Вашего опыта какие критерии для идентификации Вы считаете критическими и определяющими на этапе оценке параметров после деконволюции и при сравнении спектров в библиотеке?!

SOFT / AAFS
FORENSIC TOXICOLOGY
LABORATORY GUIDELINES
2006 VERSION

8.2 Confirmatory Tests
8.2.10 In routine practice, interpretation of GC/MS-EI full scan mass spectra is performed by the instrument’s software as a semi-automated search against a commercial or user-compiled library. The quality of the match or ”fit” may be aided by the factor that is generated, either as a ratio or percentage, where 1.0 or 100% are ”perfect” matches. However, such ”match factors” must be used as guides only and are not sufficiently reliable to be used as the final determinant of identification. Final review of a ”library match” must be performed by a toxicologist with considerable experience in interpreting mass spectra; experience and critical judgement are essential. Interpretation, at a minimum, should be based on the following principles:
For a match to be considered ”positive”, all of the major and diagnostic ions present in the known (reference) spectrum must be present in the ”unknown”. Occasionally, ions that are in the reference spectra may be missing from the ”unknown” due to the low overall abundance of the mass spectrum. If additional major ions are present in the ”unknown” it is good practice to try to determine if the ”extra” ions are from a co-eluting substance or ”background” such as column bleed or diffusion pump oil. Examination of reconstructed ion chromatograms of the suspected co-eluting substance relative to major ions from the reference spectrum will help to determine this.

Сообщение отредактировал alexlp - 22.02.2019 - 20:17

[Korvet]

офф-топ конечно, но просто о ценности принятия решений, критической оценки данных и здравом смысле, все это нужно как раз при пользовании библиотечным поиском, мне так кажется

https://www.youtube.com/watch?v=cP87KbYF6do