- P-ISSN 2233-4203
- E-ISSN 2093-8950
- P-ISSN2233-4203
- E-ISSN2093-8950
- ESCI, SCOPUS, KCI
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Isomer Differentiation Using in silico MS 2 Spectra. A Case Study for the CFM-ID Mass Spectrum Predictor
Mass Spectrometry Letters / Mass Spectrometry Letters, (P)2233-4203; (E)2093-8950
2019, v.10 no.3, pp.93-101
https://doi.org/10.5478/MSL.2019.10.3.93
(Institute of Experimental Medicine, ul.)
(Institute of Experimental Medicine, ul.)
(Institute of Toxicology, ul)
(Institute of Experimental Medicine, ul.)
(Institute of Toxicology, ul)
Milman,
B. L.,
Ostrovidova,
E. V.,
&
Zhurkovich,
I.
K.
(2019). . Mass Spectrometry Letters, 10(3), 93-101, https://doi.org/10.5478/MSL.2019.10.3.93
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Abstract
Algorithms and software for predicting tandem mass spectra have been developed in recent years. In this work, we explore how distinct in silico MS 2 spectra are predicted for isomers, i.e. compounds having the same formula and similar molec-ular structures, to differentiate between them. We used the CFM-ID 2.0/3.0 predictor with regard to (a) test compounds, whose experimental mass spectra had been randomly sampled from the MassBank of North America (MoNA) collection, and to (b) the most widespread isomers of test compounds searched in the PubChem database. In the first validation test, in silico mass spectra constitute a reference library, and library searches are performed for test experimental spectra of “unknowns”. The searches led to the true positive rate (TPR) of (46-48 ± 10)%. In the second test, in silico and experimental spectra were interchanged and this resulted in a TPR of (58 ± 10)%. There were no significant differences between results obtained with different metrics of spectral similarity and predictor versions. In a comparison of test compounds vs. their isomers, a statistically significant correlation between mass spectral data and structural features was observed. The TPR values obtained should be regarded as reasonable results for predicting tandem mass spectra of related chemical structures.
- keywords
- tandem mass spectrometry, isomers, prediction of mass spectra, mass spectral libraries, prediction performance, structural similarity
참고문헌
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- 투고일Submission Date
- 2019-07-29
- 수정일Revised Date
- 2019-09-14
- 게재확정일Accepted Date
- 2019-09-15
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