Abstract
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 gas chromatography/ mass spectrometry (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).
| Original language | English (US) |
|---|---|
| Pages (from-to) | 10038-10048 |
| Number of pages | 11 |
| Journal | Analytical Chemistry |
| Volume | 81 |
| Issue number | 24 |
| DOIs | |
| State | Published - Dec 15 2009 |
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ASJC Scopus subject areas
- Analytical Chemistry
Cite this
FiehnLib : Mass spectral and retention index libraries for metabolomics based on quadrupole and time-of-flight gas chromatography/mass spectrometry. / Kind, Tobias; Wohlgemuth, Gert; Lee, Do Yup; Lu, Yun; Palazoglu, Mine; Shahbaz, Sevini; Fiehn, Oliver.
In: Analytical Chemistry, Vol. 81, No. 24, 15.12.2009, p. 10038-10048.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - FiehnLib
T2 - Mass spectral and retention index libraries for metabolomics based on quadrupole and time-of-flight gas chromatography/mass spectrometry
AU - Kind, Tobias
AU - Wohlgemuth, Gert
AU - Lee, Do Yup
AU - Lu, Yun
AU - Palazoglu, Mine
AU - Shahbaz, Sevini
AU - Fiehn, Oliver
PY - 2009/12/15
Y1 - 2009/12/15
N2 - 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 gas chromatography/ mass spectrometry (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).
AB - 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 gas chromatography/ mass spectrometry (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).
UR - http://www.scopus.com/inward/record.url?scp=72449186517&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=72449186517&partnerID=8YFLogxK
U2 - 10.1021/ac9019522
DO - 10.1021/ac9019522
M3 - Article
C2 - 19928838
AN - SCOPUS:72449186517
VL - 81
SP - 10038
EP - 10048
JO - Analytical Chemistry
JF - Analytical Chemistry
SN - 0003-2700
IS - 24
ER -