ChromSword® software

Galushko, S. et ah, Chromsword Software for Automated and Computer-Assisted Development of HPLC Methods, in HPLC Made to... 

ChromSword Software for Automated and Computer-Assisted Development of HPLC Methods... 

ChromSword Software for Automated and Com pater-Assisted Development ofHPLC Methods 599... 

Flieger, J. and Markowski, W. Application of gradient elution optimized by Chromsword software in chromatography of phenothiazines in reversed phase systems controlled by chaotropic effect. Chem. Anal. 54 187-202, 2009. 

As previously described, Eq. 6 contains two constants characteristic of the system and the sample, feo and S, which can be determined by two chromatographic mns differing only in tc. These two values allow to calculate log fe using Eq. 4. However, because there is no empirical solution, values of log few and S have to be computed by iteration. Such procedures are included in several commercially available LC software packages, such as Drylab (Rheodyne, CA, USA), Chromsword (Merck, Darmstadt, Germany), ACD/LC simulator (Advanced Chemical Development, Toronto, Canada) or Osiris (Datalys, Grenoble, Erance). This approach was comprehensively described and successfully applied for accurate log P determination of several solutes with diverse chemical structures [9, 12, 43, 50]. 

Optimization of the gradient separation could be expressed in the form of a mathematical algorithm. Usually from a couple of gradient runs of the same analyte mixture, this is sufficient to calculate empirical constants for the equation similar to equation (2-97). These algorithms are implemented in most of the optimization software, such as DryLab , ACDLabs , and ChromSword . 

Finally, structure-based predictive software is commercially available (such as CHROMDREAM, CHROMSWORD or ELUEX) for mobile phase optimisation in RPC. This software incorporates some features of the expert system, as it predicts the retention on the basis of the molecular structures of all sample components (which should be known) and the known behaviour of model compounds on various HPLC columns. No initial experimental runs are necessary as the retention data are calculated from the additive contributions of the individual structural elements to the retention, contained in the software databa.se and consequently optimum composition of the mobile phase is suggested. Such predictions are necessarily only approximate, do not take into account stereochemical and intramolecular interaction effects, and predicted separation conditions can be used rather as the recommendation for the initial experimental run in the subsequent optimisation procedure. 

Structure-based commercial optimization softwar (e.g., Chromdream, Chromsword, or Eluex) incorporate some features of the expert system, as the retention is predicted based on the additive contributions of thdS... 

ChromSword Auto Software incorporated into Waters AMDS. Useful tool for optimizing isocratic and gradient methods and for predicting optimum column configurations. Similar to DryLab and can also work 14,000... 

HiPac (53) from Phase Separation is another commercially available software package. In several aspects this software is similar to DryLab, but its most important feature is that it can estimate the optimum mobile-phase conditions for the separation of the mixture at hand or only a selected number of peaks. Recently, ChromSword (commercially available from Merck, Germany) was introduced (34). It uses a retention mc el based on solvophobic theory. The input for this package can be the structural formulas of the solutes, the combination of structural formulas and retention data from a single run, or retention data from two runs. Data from additional runs are incorporated into the model, and prediction accuracy below 3% can be achieved under these circumstances. 

Structure-based commercial optimization software (e.g., Chromdream, Chromsword, or Eluex) incorporate... 

Automation can generally lead to the elimination of errors and to time saving. Meanwhile, fuUy automated computer-aided method development and semi-automated optimization in HPLC have reached a remarkable level of maturity and sophistication. Through several real examples, Lloyd R. Snyder (Chapter 4.1) and Sergey Galushko (Chapter 4.2) describe the possibilities offered by the software packages DryLab and ChromSword , respectively. Michael Pf er (Chapter 4.3) compares the two software concepts from the point of view of the user, and presents a new software tool that also incorporates automatic colurrm selection. 

Optimal isocratic and/or gradient conditions are predicted by computer optimization software by retention time and peak width modeling, e.g., with DryLab (LC Resources, BASi Northwest Laboratory Services, Walnut Creek, CA, USA), LC Simulator (Advanced Chemistry Development, Toronto, Canada), or ChromSword (VWR International, Darmstadt, Germany). 

ChromSword for computer-assisted HPLC method development was developed between 1990 and 1995 as an extension of ChromDream HPLC method development software [1]. In 1999, the first version for automatic HPLC optimization was developed and launched by S. Galushko in collaboration with Merck KGaA (Darmstadt, Germany). As a result of cooperation with VWR International Scientific Instruments, Darmstadt, Germany, Hitachi High Technologies... 

America, San Jose, CA, USA, and Scientific Software Inc., Pleasanton, CA, USA, versions for Hitachi LaChrom and LaChromElite hardware and EZChromElite software were launched. Partnership with Agilent Technologies resulted in the creation of a powerful version that supports Agilent 1100 LC and LC/MS systems with six columns and twelve solvent selectors. Further systems supported by ChromSword Auto are Waters Alliance LC systems with Millenium and Empower softwares. ChromSword Auto also supports 2-8 column and 2-16 solvent switching valves for all HPLC systems described. 

ChromSword works with different retention models. The retention model is a type of experiment-based mathematical expression that describes the relationship between the retention of a compound and its properties, as well as the conditions appertaining to the chromatographic experiments. The determination of retention models that adequately describe the effect of chromatographic conditions on the retention of compounds in a sample is very much the focal point in method development software. In this case, on the basis of only a few experiments, the... 

Fig. 1. Forced stress test. Results of automatic optimization of the separation of an active pharmaceutical ingredient (API) impurities and degradation products are present at concentration levels of 0.01-0.7% relative to the API. Software ChromSword 3.1, ChemStation 10.2. Agilent 1100 HPLC system. Column Inertsil ODS-3, 5 pm, 15 cm x 4.6 mm.

Software ChromSword 3.1, Waters Empower. Waters Alliance HPLC system. 

Fig. 4. Fast screening result of automatic optimization of the separation of a natural sample (apple juice) 81 components have been separated. Software ChromSword 3.2, EZChromElite. LaChromElite HPLC system. Column Purospher RP 18,e 5 pm, 25 cm x 4.0 mm.

The software has been equipped with a fimction such that it is not only able to conduct experiments with one column/organic modifier/buffer combination, but to automatically optimize a method by trying different column/organic modifier/ buffer combinations. The system provides imattended HPLC method development and performs autonomous development and optimization of isocratic and gradient methods for selection of the best variant column, pH value, solvent Two typical hardware configurations and other mixed combinations are supported by ChromSword standard and powerful. 

ChromSword is a software tool that is able to find the optimum conditions for H P LC automatically. Most optimizations may be achieved overnight or in weekend nms, resulting in a substantial reduction in working time and effort compared to that normally involved in method development Since the system offers several different isocratic and gradient optimum solutions, the user can select the solution which fits best for his or her particular application. The system optimizes for optimum peak resolution in minimum analysis time. Minimization of the nm time of routine methods offers the potential to substantially increase throughput and productivity in the analytical laboratory. The program also makes complex HPLC method development accessible to those with little HPLC experience. 

This so-called scouting can be simply automated in the case of switching valves for columns [5] and solvents [6]. Software products (see Chapters 4.1 and 4.2 in this book) such as AMDS (Waters), ChromSword Auto (VWR), and HEUREKA (AnaConDa) additionally facilitate the programming work by automatically providing sequences with the necessary control methods. 

ChromSword Auto is presently being marketed as the most effective and mature system. As mentioned above, none of the systems, however, can accomplish a development with optimization in a completely unsupervised manner. Nevertheless, the goals can be achieved with all of them. Crucial for the purchase, however, is what software is already used for controlling HPLC devices in the laboratory, whether DryLab has already been installed, whether apparatus of a certain manufacturer is already in operation, or whether management prescribes a certain manufacturer. One must also decide whether one trusts only the security and... 

There are several software and automated systems for HPLC method development and optimization, such as Drylab , Chromsword , and ACD/AutoChrom MDS, and others (43 7). Their principles can be applied to UHPLC. In addition. Waters Corp. (Milford, MA) has recently promoted Fusion Method Development software. Fusion Method Development software from S-Matrix integrates seamlessly with Water s ACQUITY UPLC and Empower 2 Chromatography software to automate method development. The software automatically generates instrument methods and sample sets. Another feature of this software is to visualize data by statistically fitting the results. However, it cannot generate simulated chromatograms at predicted conditions, like Drylab can. 

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