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Retention projection enables accurate calculation of liquid chromatographic retention times across labs and methods



Yamil Simon, Daniel Abate-Pella, Dana M. Freund, Yan Ma, Adrian Hegeman, Yan Ma, Tobias Kind, O Fiehn, Birgit Beck, Emma L. Schymanski, Corey D. Broeckling, David V. Huhman, Lloyd W. Summer, Oleg V. Krokhin, Dwight R. Stoll


Identification of small molecules by liquid chromatography-mass spectrometry (LC-MS) could be greatly improved if the chromatographic retention information could be used along with mass spectral information to narrow down the lists of potential identities. Linear retention indexing remains the gold standard for sharing retention data across labs, but it is unreliable because it cannot properly account for differences in the experimental unintentional. On the other hand, an approach called "retention projection" properly accounts for many intentional differences in experimental conditions, and when combi9ned with a "back-calculation" methodology we recently described, it also accounts for linear retention indexing across eight different labs. When each lab ran a text mixture under a range of multi-segment gradients and flow rates they selected independently, retention projections averaged 22-fold more accurate because they properly accounted for many unintentional differences between the LC systems. To the best of our knowledge, this is the most successful study to date aiming to calculate (or even just to reproduce) LC gradient retention across labs, and it is the only study in which retention was reliably calculated under various multi-segment gradients and flow rates chosen independently by labs.
Journal of Chromatography A


liquid chromatography-mass spectrometry, retention times, back-calculation methodology, LC gradient retention, small molecules


Simon, Y. , Abate-Pella, D. , Freund, D. , Ma, Y. , Hegeman, A. , Ma, Y. , Kind, T. , Fiehn, O. , Beck, B. , Schymanski, E. , Broeckling, C. , Huhman, D. , Summer, L. , Krokhin, O. and Stoll, D. (2015), Retention projection enables accurate calculation of liquid chromatographic retention times across labs and methods, Journal of Chromatography A, [online], (Accessed April 21, 2024)
Created September 3, 2015, Updated November 10, 2018