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Articles & Third-Party References

Recent journal articles and third-party references about ACD/Labs from the last year

Laboratory Informatics Guide 2019 in Scientific Computing World
Jan 30, 2019
Robert Roe
Scientific Computing World
Andrew Anderson speaks with Robert Roe for two featured articles in the Laboratory Informative Guide 2019.

Chromatographic retention behaviour, modelling and optimization of a UHPLC-UV separation of the regioisomers of the Novel Psychoactive Substance (NPS) methoxphenidine (MXP)
May 10, 2018
B.O. Boateng, M. Fever, D. Edwards, P. Petersson, M.R. Euerby, O.B. Sutcliffe
Journal of Pharmaceutical and Biomedical Analysis
A detailed investigation into the chromatographic retention behaviour and separation of the three regioisomers of the Novel Psychoactive Substance (NPS) methoxphenidine (i.e. 2-, 3- and 4-MXP isomers) has revealed the ionization state of the analyte and stationary phase, to be the controlling factor in dictating which retention mechanism is in operation. At low pH, poor separation and retention was observed. In contrast, at intermediate pH, enhanced retention and separation of the three MXP isomers was obtained; it appeared that there was a synergistic effect between the electrostatic and hydrophobic mechanisms. At high pH, the MXP isomers were retained by hydrophobic retention. Accurate retention time predictions (<0.5%) were achievable using non-linear retention models (3 × 3). This allowed the optimization of the gradient separation of the MXP isomers using a two-dimensional gradient and temperature design space. Prediction errors for peak width and resolution were, in most cases, lower than 5%. The use of linear models (2 × 2) still afforded retention time and resolution accuracies of <2.3 and 11% respectively. A rapid and highly sensitive LC-MS friendly method (i.e. Rsmin > 5 within 4 min) was predicted and verified. The developed methodology should be highly suitable for the rapid, specific and sensitive detection and control of MXP regioisomers.
Journal of Pharmaceutical and Biomedical Analysis, 153 (2018) 238-247. doi:10.1016/j.jpba.2018.02.042

Discovering the Fourth Paradigm in Data Standardization
Apr 01, 2018
G.A. McGibbon and A. Anderson
Genetic Engineering & Biotechnology News
Graham McGibbon and Andrew Anderson of ACD/Labs write about how the externalization of R&D activities and the deluge of instrumental analytical data generated on a daily basis has resulted in increasing interest in analytical data standardization.

F&B looking for increased data integrity
Mar 13, 2018
J.J. Whitworth
Feb 26, 2018, PITTCON
ACD/Labs is seeing early stages of adoption of its software by the food and beverage industry as the sector looks for ways to boost data integrity.
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A Practical Approach to Modelling of Reversed-Phase Liquid Chromatographic Separations: Advantages, Principles, and Possible Pitfalls
Mar 01, 2018
P. Petersson, B.O. Boateng, J.K. Field, and M.R. Euerby
LCGC Europe
Chromatographic principles and best practices for obtaining highly precise retention time, peak width, and resolution predictions for the optimization of reversed-phase liquid chromatography (LC) separations using retention modelling software will be discussed. The importance of fully characterizing the LC instrumentation, how to generate accurate input data, the selection of appropriate models, and peak tracking will be addressed along with a suggested workflow. Adhesion to a few basic rules and simple precautions and the use of modern retention modelling software programmes can assist the rapid development of highly accurate retention models to enable the development of robust and optimized reversed-phase LC separations using either ultrahigh-pressure liquid chromatography (UHPLC) or high performance liquid chromatography (HPLC) conditions. Examples of retention modelling for small and large molecules will be highlighted.
LCGC Europe, 31 (3), 120–143

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