NIST Mass Spectrometry Data Center standard reference libraries and software tools: Application to seized drug analysis

William E. Wallace; Arun S. Moorthy

Abstract

The standard reference libraries and associated custom software provided by the National Institute of Standards and Technology's Mass Spectrometry Data Center (NIST MSDC) are described with a focus on assisting the seized drug analyst with the identification of fentanyl‐related substances (FRS). These tools are particularly useful when encountering novel substances when no certified sample is available. The MSDC provides three standard reference mass spectral libraries, as well as six software packages for mass spectral analysis, reference library searching, data interpretation, and measurement uncertainty estimation. Each of these libraries and software packages are described with references to the original publications provided. Examples of fentanyl identification by gas chromatography–mass spectrometry (GC–MS) and by direct analysis in real‐time (DART) mass spectrometry are given. A link to online tutorials is provided.