Ternary Systems: Water-Acetonitrile-Salts.

Renard, J. A.; Oberg, A. G.

doi:10.1021/je60025a025

Cited by 32 publications

(25 citation statements)

References 3 publications

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“…The complete set of parameters of COSMO‐RS‐ES was determined based on a large set of mean ionic coefficient (1465 data points) and LLE data (1071 data points) that was collected from various references . An overview on the data set is presented in Tables S1 and S2 in the Supporting Information.…”

Section: Computational Detailsmentioning

confidence: 99%

Development of a COSMO‐RS based model for the calculation of phase equilibria in electrolyte systems

2017

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A new electrolyte model, which is based on the predictive thermodynamic model COSMO-RS, is presented. For this purpose, an implementation of COSMO-RS that allows the integration of multiple segment descriptors was developed. To aid in the development of the electrolyte model, a new technique is presented that allows the evaluation of the different contributions of the interaction terms of COSMO-RS to the partial molar enthalpies. General empirical interaction energy equations are introduced into the electrolyte model. They are parameterized based on a large training set of mean ionic activity coefficients as well as liquid-liquid equilibrium data close to ambient conditions. The model is shown to be capable of predicting properties of systems containing anions that were not part of the training set of the model. Furthermore, it is demonstrated that the model can also lead to satisfying predictions if compared to vaporliquid equilibrium data.

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Section: Computational Detailsmentioning

confidence: 99%

Development of a COSMO‐RS based model for the calculation of phase equilibria in electrolyte systems

2017

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“…In order to test the theory [12], we study experimentally the behavior of two types of neutral colloids: micron-sized crosslinked polystyrene (PS) microspheres and graphene sheets exfoliated from graphite particles. Two types of liquid mixtures are employed: a mixture of water and 2,6-lutidine which has a lower critical solution temperature [14] and a mixture of water and acetonitrile which has an upper critical solution temperature (UCST) [15]. In the course of the experiments, we track the temporal behavior of the dispersions in each one of the two pure solution components alone, in the mixture in the presence of a nonantagonistic salt (NaCl), and in the presence of an antagonistic salt (NaBPh 4 ).…”

Section: Introductionmentioning

confidence: 99%

Experimental Demonstration of the Stabilization of Colloids by Addition of Salt

et al. 2014

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We demonstrate a general non-Derjaguin-Landau-Verwey-Overbeek method to stabilize colloids in liquids. By this method, colloidal particles that initially form unstable suspension and sediment from the liquid are stabilized by the addition of salt to the suspending liquid. Yet, the salt is not expected to adsorb or directly interact with the surface of the colloids. For the method to work, the liquid should be a mixture, and the salt needs to be antagonistic such that each ion is preferentially solvated by a different component of the mixture. The stabilization may depend on the salt content, mixture composition, or distance from the mixture's coexistence line.

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“…Caution must be taken to avoid partitioning at very high percentage of acetonitrile specifically, and especially with high salinity samples, as this can lead to phase separation. 34,35 Working at 4°C instead of -20°C (as might be preferred for protein precipitation alone) can help.…”

Section: ■ Sample Preparationmentioning

confidence: 99%

An Open Platform for Large Scale LC-MS-Based Metabolomics

Lewis

Chekmeneva

Camuzeaux

et al. 2022

Preprint

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Metabolomics utilising liquid chromatography mass spectrometry (LC-MS) offers biomedical researchers a powerful means of assessing and comparing human phenotypes via measurement of the metabolome in biological samples. Platforms for LC-MS-based global profiling quantify hundreds or thousands of small molecule metabolites and/or lipids using combinations of distinct methods and analyses to develop broad coverage of the metabolome with high analytical sensitivity and specificity. However, the breadth of coverage provided by global profiling assays still outpaces efforts to characterise them by annotating profile signals with their respective metabolite identities. Fully realising the utility of metabolomics in biomedical research requires closing this gap by more accurately defining the finite metabolome coverage provided by common LC-MS-based global profiling methods. To date, method characterisation activities have progressed in the absence of broadly accepted standard LC methods as parallel efforts at building in-house libraries. While methodological diversity is a natural consequence of different design constraints and priorities observed across laboratories, it does tend to relegate in-house libraries to silos of information and investment that fail to advance the broader metabolomics community. Here, the National Phenome Centre’s established platform for LC-MS-based global profiling of small molecule metabolites and lipids is made open in its entirety. Complete and detailed protocols for reversed-phase and hydrophilic interaction liquid chromatography LC-MS methods are offered alongside discussion of the rationale for their design specifics. In addition to the formal protocols used routinely within the Centre, the reader is provided with notes for replication and adaptation of the methodology, as well as guidance on the preparation of biofluid samples to ensure their suitability for the analytical platform. The Centre’s accompanying open-source software for data extraction and pre-processing is also reviewed, and finally the method-specific identity of more than 700 small molecule and lipid species is disclosed. We hope that the substantial annotation information is useful to metabolomics practitioners of all experience levels and promotes the subsequent disclosure and constructive comparison (e.g. for validation and collective growth) of other in-house libraries and their associated methods. For interdisciplinary research teams looking to introduce LC-MS based metabolomics to their biomedical research programmes, we offer the open platform as a turnkey solution and welcome the growth in collective knowledge that may arise from its implementation in others’ hands.

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Ternary Systems: Water-Acetonitrile-Salts.

Cited by 32 publications

References 3 publications

Development of a COSMO‐RS based model for the calculation of phase equilibria in electrolyte systems

Development of a COSMO‐RS based model for the calculation of phase equilibria in electrolyte systems

Experimental Demonstration of the Stabilization of Colloids by Addition of Salt

An Open Platform for Large Scale LC-MS-Based Metabolomics

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