FiehnLib – mass spectral and retention index libraries for metabolomics based on quadrupole and time-of-flight gas chromatography/mass spectrometry

By Tobias Kind, Gert Wohlgemuth, Do Yup Lee, Yun Lu, M. Palazoglu, Sevini Shahbaz, Oliver Fiehn. Analytical Chemistry, 2009

1,372 citations recorded by the source corpus.

At least two independent parameters are necessary for compound identification in metabolomics. We have compiled 2,212 electron impact mass spectra and retention indices for quadrupole and time-of-flight GC/MS for over 1,000 primary metabolites below 550 Da, covering lipids, amino acids, fatty acids, amines, alcohols, sugars, amino-sugars, sugar alcohols, sugar acids, organic phosphates, hydroxyl acids, aromatics, purines and sterols as methoximated and trimethylsilylated mass spectra under electron impact ionization. Compounds were selected from different metabolic pathway databases. The structural diversity of the libraries was found to be highly overlapping with metabolites represented in the BioMeta/KEGG pathway database using chemical fingerprints and calculations using Instant-JChem. In total, the FiehnLib libraries comprised 68% more compounds and twice as many spectra with higher spectral diversity than the public Golm Metabolite Database. A range of unique compounds are present in the FiehnLib libraries that are not comprised in the 4,345 trimethylsilylated spectra of the commercial NIST05 mass spectral database. The libraries can be used in conjunction with GC/MS software but also support compound identification in the public BinBase metabolomic database that currently comprises 5,598 unique mass spectra generated from 19,032 samples covering 279 studies of 47 species (plants, animals and microorganisms).

Subfields: Complementary and alternative medicine, Molecular Biology, Spectroscopy

View Paper: https://www.semanticscholar.org/paper/a0a51593b66e542267df09a3925f5f429db90571

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In Complementary and alternative medicine

Oliver Fiehn

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Citations in the corpus

Metabolomics by Gas Chromatography-Mass Spectrometry: the combination of targeted and untargeted profiling (2016, methodology): “…to increase the specificity in mass spectral matching, especially if these mass spectra are recorded in large user libraries with standardized protocols for data acquisition, such as in the Fiehnlib libraries (Kind et al., 2009) and BinBase databases (Fiehn et al., 2005; Skogerson et al., 2011).”
Computational mass spectrometry for small molecules (2013, neutral): “For comparison, the GMD [66] contains EI fragmentation mass spectra of about 1 600 compounds; and the FiehnLib library contains EI spectra for more than 1 000 metabolites [70].”
Metabolomics Analysis Reveals the Salt-Tolerant Mechanism in Glycine soja (2017, background): “When the two wild soybean varieties had reached the third compound leaf stage, the stress treatments were initiated by adding the salt mixture.”
Multivariate Analysis in Metabolomics. (2012, background): “Similarly, the lack of reference NMR or MS spectra for all known metabolites makes proper identification of metabolites challenging [20-22].”