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Linking molecular models with ion mobility experiments. Illustration with a rigid nucleic acid structure.

D'Atri V, Porrini M, Rosu F, Gabelica V - J Mass Spectrom (2015)

Bottom Line: The collision cross sections of candidate molecular models have to be calculated, and the resulting Ω(CALC) are compared with the experimental data.Researchers who want to apply this strategy to a new type of molecule face many questions: (1) What experimental error is associated with Ω(EXP) determination, and how to estimate it (in particular when using a calibration for traveling wave ion guides)?Which one(s) can I apply to my systems?

View Article: PubMed Central - PubMed

Affiliation: Univ. Bordeaux, IECB, ARNA laboratory, Pessac, F-33600, France.

No MeSH data available.


Related in: MedlinePlus

(A): Oligonucleotide-based calibration curve for the Synapt G2 HDMS The datapoint of the structure of interest is circled: it falls outside the 95% confidence band and inside the 95% prediction band. Ωliterature refers to data of reference [20] (B): Reconstructed collision cross section distributions for the ion [(dTG4T)4•(NH4)3]5− on the Synapt G1 and (C) Reconstructed collision cross section distributions for the ion [(dTG4T)4•(NH4)3]5− on the Synapt G2. Summary collision cross section data of the main peak.
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fig04: (A): Oligonucleotide-based calibration curve for the Synapt G2 HDMS The datapoint of the structure of interest is circled: it falls outside the 95% confidence band and inside the 95% prediction band. Ωliterature refers to data of reference [20] (B): Reconstructed collision cross section distributions for the ion [(dTG4T)4•(NH4)3]5− on the Synapt G1 and (C) Reconstructed collision cross section distributions for the ion [(dTG4T)4•(NH4)3]5− on the Synapt G2. Summary collision cross section data of the main peak.

Mentions: Figure4A shows the calibration for the Synapt G2 mass spectrometer (the calibration for the Synapt G1 can be found in the supplementary material of reference[44]). The black line shows the curve fitting using Eqn (7). The blue lines delimit the 95% confidence band: the interval in which there is 95% confidence that the true value lies, assuming that the calibrants literature measurements were not biased. Here, we used calibrant literature data coming from two different labs, and all data fit the same trend, increasing our confidence that no bias is introduced. The red lines delimit the 95% prediction band: the interval in which there is 95% chance to make one or more future observations if the measurement is repeated in a similar way as the given data were sampled (here, with a drift tube similar to those used for measuring the calibrants).


Linking molecular models with ion mobility experiments. Illustration with a rigid nucleic acid structure.

D'Atri V, Porrini M, Rosu F, Gabelica V - J Mass Spectrom (2015)

(A): Oligonucleotide-based calibration curve for the Synapt G2 HDMS The datapoint of the structure of interest is circled: it falls outside the 95% confidence band and inside the 95% prediction band. Ωliterature refers to data of reference [20] (B): Reconstructed collision cross section distributions for the ion [(dTG4T)4•(NH4)3]5− on the Synapt G1 and (C) Reconstructed collision cross section distributions for the ion [(dTG4T)4•(NH4)3]5− on the Synapt G2. Summary collision cross section data of the main peak.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4440389&req=5

fig04: (A): Oligonucleotide-based calibration curve for the Synapt G2 HDMS The datapoint of the structure of interest is circled: it falls outside the 95% confidence band and inside the 95% prediction band. Ωliterature refers to data of reference [20] (B): Reconstructed collision cross section distributions for the ion [(dTG4T)4•(NH4)3]5− on the Synapt G1 and (C) Reconstructed collision cross section distributions for the ion [(dTG4T)4•(NH4)3]5− on the Synapt G2. Summary collision cross section data of the main peak.
Mentions: Figure4A shows the calibration for the Synapt G2 mass spectrometer (the calibration for the Synapt G1 can be found in the supplementary material of reference[44]). The black line shows the curve fitting using Eqn (7). The blue lines delimit the 95% confidence band: the interval in which there is 95% confidence that the true value lies, assuming that the calibrants literature measurements were not biased. Here, we used calibrant literature data coming from two different labs, and all data fit the same trend, increasing our confidence that no bias is introduced. The red lines delimit the 95% prediction band: the interval in which there is 95% chance to make one or more future observations if the measurement is repeated in a similar way as the given data were sampled (here, with a drift tube similar to those used for measuring the calibrants).

Bottom Line: The collision cross sections of candidate molecular models have to be calculated, and the resulting Ω(CALC) are compared with the experimental data.Researchers who want to apply this strategy to a new type of molecule face many questions: (1) What experimental error is associated with Ω(EXP) determination, and how to estimate it (in particular when using a calibration for traveling wave ion guides)?Which one(s) can I apply to my systems?

View Article: PubMed Central - PubMed

Affiliation: Univ. Bordeaux, IECB, ARNA laboratory, Pessac, F-33600, France.

No MeSH data available.


Related in: MedlinePlus