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Generating MassBank-ready files from accurate mass library spectra: a proof-of-concept study
Citation:
McEachran, A., T. Chutka, A. Chao, G. Janesch, E. Ulrich, J. Sobus, AND A. Williams. Generating MassBank-ready files from accurate mass library spectra: a proof-of-concept study. ASMS, Houston, TX, June 04 - 08, 2023. https://doi.org/10.23645/epacomptox.23527821
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Description:
Introduction Despite advances in structure elucidation tools, empirical high-resolution MS/MS spectra remain the standard to confidently identify unknowns via targeted screening and non-targeted analysis workflows. Commercial libraries make up a large percentage of available spectra and boost identification confidence due to their high curation level but are often locked and restricted to commercial software solutions. The introduction of open spectral repositories, such as MassBank and MassBank of North America (MoNA), in accessible formats has substantially increased the available spectra for library matching and identification workflows. To see continued growth and usage of openly available spectra, contribution must be encouraged and simple. We introduce a new workflow to generate MassBank files from accurate mass library spectra within a single software application. Methods – Limit 120 words As part of the ENTACT collaborative trial, spectra were acquired on individual chemicals from the EPA ToxCast Screening Library via liquid chromatography tandem mass spectrometry (LC-MS/MS) using electrospray ionization (ESI) in both positive and negative polarity at three collision energies (Agilent Technologies, Inc). Spectra were then manually reviewed for quality before being added to a custom spectral library. A novel library manager software was used to produce MassBank .txt files following the detailed MassBank record format requirements. Required compound, chemical structure, method, and spectral data were packaged together within the software application and customizable data fields (Accession ID, Authors, License, etc.) were user-inserted prior to export. Preliminary Data Compound, chemical structure, method, and spectral data were successfully inserted into .txt files using the available export options within the software. Customizable data fields were appropriately appended (e.g., the Accession IDs ‘MSBNK-EPA -ENTACT_AGILENT00001’) to satisfy the requirements of the MassBank record format. To verify the data fields and record format, all .txt files produced were run through a local instance of the MassBank Validator. All files passed the MassBank validation, indicating the files are ready for deposition to MassBank. Depositing files to MassBank then followed the standard procedure as outlined by the MassBank team. The resulting data can be searched via the MassBank web interface and downloaded via the MassBank-data repository on GitHub. This abstract may not reflect Agency policy. Novel Aspect A new workflow to generate spectral files ready for MassBank deposition from accurate mass library spectra within a single software application.
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DOI: Generating MassBank-ready files from accurate mass library spectra: a proof-of-concept study
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