Combined use of algorithms for peak picking, peak tracking and retention modelling to optimize the chromatographic conditions for liquid chromatography–mass spectrometry analysis of fluocinolone acetonide and its degradation products

Fredriksson, Mattias; Petersson, Patrik; Axelsson, Bengt; Bylund, Dan

doi:10.1016/j.aca.2011.07.047

Cited by 14 publications

(9 citation statements)

References 28 publications

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“…However, hyphenation of LC to MS often is needed to properly track peaks. Several peak-tracking algorithms have been published for LC-MS data in recent years [292][293][294]. For 2D separations, examples of peak tracking have so far been limited to GC×GC data.…”

Section: Peak Tracking and Alignmentmentioning

confidence: 99%

“…Bayesian peak tracking in GC × GC GC × GC 2016 [295] Peak-tracking algorithm for use in automated interpretive method-development tools in LC LC 2018 [294] Combined use of algorithms for peak picking, peak tracking, and retention modelling LC 2011 [293] Feature detection and alignment of LC-MS data using Kalman tracking LC 2008 [292] Mutual peak alignment in series of HPLC-DAD mixture analytes LC 2003 [291] Peak tracking of peptides in RP-LC using DAD data RP-LC 1994 [290] Method transfer Application of GC × GC combined with pixel-based chemometric processing for the chemical profiling of illicit drug samples COW application 2008 [64] Application of parallel computing to speed up chemometrics for GC × GC-TOFMS based metabolic fingerprinting Parallel computing 2011 [65] Chemometrics-assisted method development in RP-LC Review 2013 [185] Recent developments in GC × GC Review 2006 [192] Tutorial on Bayesian chemometrics Review 2007 [96] The 'PRISMA' mobile phase optimization model in TLC TLC 1985 [198] data set and comparisons with other approaches supported by numerical data have rarely been reported. A comprehensive study of different types of data and data-analysis techniques would allow a better overview of which techniques can be best used in which situation.…”

Section: Subcategory Year Referencementioning

confidence: 99%

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Recent applications of chemometrics in one‐ and two‐dimensional chromatography

Bos

Knol

Molenaar

et al. 2020

J of Separation Science

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The proliferation of increasingly more sophisticated analytical separation systems, often incorporating increasingly more powerful detection techniques, such as highresolution mass spectrometry, causes an urgent need for highly efficient dataanalysis and optimization strategies. This is especially true for comprehensive twodimensional chromatography applied to the separation of very complex samples. In this contribution, the requirement for chemometric tools is explained and the latest developments in approaches for (pre-)processing and analyzing data arising from oneand two-dimensional chromatography systems are reviewed. The final part of this review focuses on the application of chemometrics for method development and optimization.

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Section: Peak Tracking and Alignmentmentioning

confidence: 99%

Section: Subcategory Year Referencementioning

confidence: 99%

Recent applications of chemometrics in one‐ and two‐dimensional chromatography

Bos

Knol

Molenaar

et al. 2020

J of Separation Science

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“…One of the most widely used softwares in defining an HPLC method design space nowadays is DryLab®. The software predicted resolution maps comprise mathematical calculations related to basic work of Snyder, Dolan, and Molnár and as well on the solvophobic theory, which has been studied and explained in details by Horváth, Melander, and Molnár decades ago .…”

Section: Introductionmentioning

confidence: 99%

Determination of the design space of the HPLC analysis of water-soluble vitamins

et al. 2013

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Analysis of water-soluble vitamins has been tremendously approached through the last decades. A multitude of HPLC methods have been reported with a variety of advantages/shortcomings, yet, the design space of HPLC analysis of these vitamins was not defined in any of these reports. As per the food and drug administration (FDA), implementing the quality by design approach for the analysis of commercially available mixtures is hypothesized to enhance the pharmaceutical industry via facilitating the process of analytical method development and approval. This work illustrates a multifactorial optimization of three measured plus seven calculated influential HPLC parameters on the analysis of a mixture containing seven common water-soluble vitamins (B1, B2, B6, B12, C, PABA, and PP). These three measured parameters are gradient time, temperature, and ternary eluent composition (B1/B2) and the seven calculated parameters are flow rate, column length, column internal diameter, dwell volume, extracolumn volume, %B (start), and %B (end). The design is based on 12 experiments in which, examining of the multifactorial effects of these 3 + 7 parameters on the critical resolution and selectivity, was carried out by systematical variation of all these parameters simultaneously. The 12 basic runs were based on two different gradient time each at two different temperatures, repeated at three different ternary eluent compositions (methanol or acetonitrile or a mixture of both). Multidimensional robust regions of high critical R(s) were defined and graphically verified. The optimum method was selected based on the best resolution separation in the shortest run time for a synthetic mixture, followed by application on two pharmaceutical preparations available in the market. The predicted retention times of all peaks were found to be in good match with the virtual ones. In conclusion, the presented report offers an accurate determination of the design space for critical resolution in the analysis of water-soluble vitamins by HPLC, which would help the regulatory authorities to judge the validity of presented analytical methods for approval.

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“…On the other hand, computer‐assisted HPLC method development has received much attention since late 1970s, especially in the pharmaceutical industry in order to save time and resources; furthermore, it achieves a robust analytical method. One of the most commonly used computer programs is DryLab, which has many applications in the reversed phase mode . Its predictions are based on mathematical calculations of the solvophobic theory, which has been studied and explained in detail by Horváth et al In solvophobic theory, the nature of both the stationary phase and the mobile phase are important for prediction of retention …”

Section: Introductionmentioning

confidence: 99%

“…One of the most commonly used computer programs is DryLab, which has many applications in the reversed phase mode. [9][10][11][12][13][14][15][16][17] Its predictions are based on mathematical calculations of the solvophobic theory, which has been studied and explained in detail by Horváth et al [18][19][20] In solvophobic theory, the nature of both the stationary phase and the mobile phase are important for prediction of retention. 21 The aim of this study is to use DryLab ® to investigate the predictability of chromatographic behavior of chiral compounds on different chiral stationary phases which is hypothesized to be of considerable interest for drug development industry, food industry, environmental and agricultural fields as it will reduce the time required for the chiral chromatographic method development.…”

Section: Introductionmentioning

confidence: 99%

Predictability of Enantiomeric Chromatographic Behavior on Various Chiral Stationary Phases Using Typical Reversed Phase Modeling Software

et al. 2013

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Pharmaceutical companies worldwide tend to apply chiral chromatographic separation techniques in their mass production strategy rather than asymmetric synthesis. The present work aims to investigate the predictability of chromatographic behavior of enantiomers using DryLab HPLC method development software, which is typically used to predict the effect of changing various chromatographic parameters on resolution in the reversed phase mode. Three different types of chiral stationary phases were tested for predictability: macrocyclic antibiotics-based columns (Chirobiotic V and T), polysaccharide-based chiral column (Chiralpak AD-RH), and protein-based chiral column (Ultron ES-OVM). Preliminary basic runs were implemented, then exported to DryLab after peak tracking was accomplished. Prediction of the effect of % organic mobile phase on separation was possible for separations on Chirobiotic V for several probes: racemic propranolol with 97.80% accuracy; mixture of racemates of propranolol and terbutaline sulphate, as well as, racemates of propranolol and salbutamol sulphate with average 90.46% accuracy for the effect of percent organic mobile phase and average 98.39% for the effect of pH; and racemic warfarin with 93.45% accuracy for the effect of percent organic mobile phase and average 99.64% for the effect of pH. It can be concluded that Chirobiotic V reversed phase retention mechanism follows the solvophobic theory.

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Combined use of algorithms for peak picking, peak tracking and retention modelling to optimize the chromatographic conditions for liquid chromatography–mass spectrometry analysis of fluocinolone acetonide and its degradation products

Cited by 14 publications

References 28 publications

Recent applications of chemometrics in one‐ and two‐dimensional chromatography

Recent applications of chemometrics in one‐ and two‐dimensional chromatography

Determination of the design space of the HPLC analysis of water-soluble vitamins

Predictability of Enantiomeric Chromatographic Behavior on Various Chiral Stationary Phases Using Typical Reversed Phase Modeling Software

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