Published November 5, 2021 | Version v1
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EI-HRMS library of spectra aquired on a GC-QTOF. Available in Agilent PCDL and JCAMP formats

Creators

  • 1. Universidade de Santiago de Compostela
  • 2. INTECMAR - Technological Institute for the Monitoring of the Marine Environment of Galicia
  • 3. University of the Basque Country (UPC/EHU)

Description

Electron Ionization-High Resolution Mass Spectrometry (EI-HRMS) library of 356 spectra acquired on an Agilent gas chromatography-quadrupole-time of flight (GC-QTOF) system corresponding to the following publication:

V. Castro el al. "Development and application of an in-house library and workflow for gas chromatography-electron ionization accurate-mass/high-resolution-mass spectrometry screening of environmental samples". Analytical and Bioanalytical Chemistry. DOI: 10.1007/s00216-021-03810-w

The library includes 116 spectra of derivatized compounds as trimethylsilyl- (TMS) derivatives. Note that the number of TMS groups introduced are indicated in the compound name. All spectra are indentified with a name and the CAS No. (of the underivatized species, when applicable) and include the n-alkanes retention index (RI) obtained on an Agilent HP-5MS column. For further details please refer to the above-cited publication.

The library is herein available in Agilent PCDL format and JCAMP formats. If posible, it will be integrated in Massbank in the future.

If you use it, please cite this ZENODO deposit (DOI: 10.5281/zenodo.5647959) and the associated publication mentioned above (DOI: 10.1007/s00216-021-03810-w)

 

Notes

This research was funded by Xunta de Galicia (ED431C 2021/06 and ED481A 2017/156), the Spanish Agencia Estatal de Investigación - MCIN/AEI/ 10.13039/501100011033 (ref. CTM2017-84763-C3-R-2 and PID2020-117686RB-C32) and FEDER/ERDF funds.

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