Systematic Approach To Calculate the Concentration of Chemical Species in Multi-Equilibrium Problems

Baeza-Baeza, J.J.; García-Álvarez-Coque, M.C.

doi:10.1021/ed100784v

Cited by 25 publications

(46 citation statements)

References 12 publications

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“…The lower pH visibility limit of phenolphthalein colouration (purple box) superimposed on a calculated titration curve for aqueous CO 2 , showing the overlap with the equivalence point. The titration curve was calculated using pHcalc[71], a Python library for the systematic calculation of solution pH values[72].…”

mentioning

confidence: 99%

An automated colorimetric inline titration of CO2 concentrations in solvent flow streams using a Teflon AF-2400 tube-in-tube device

O’Brien

2017

Journal of CO2 Utilization

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Using a number of open source software components (Python, SciPy, OpenCV, PySerial), together with an inexpensive webcam device, an automated inline colorimetric titration methodology was developed to measure CO 2 concentration levels in organic flow streams emerging from a Teflon AF-2400 tube-in-tube device. A bisection search algorithm was used in combination with a curve-fitting approach to determine colorimetric titration endpoints. The results obtained are consistent with a simple 'negative exponential' model of permeation/dissolution.

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mentioning

confidence: 99%

An automated colorimetric inline titration of CO2 concentrations in solvent flow streams using a Teflon AF-2400 tube-in-tube device

O’Brien

2017

Journal of CO2 Utilization

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“…The rate equation for the above kinetic mechanism, Eqns (1,13,14), can be written as Eqns (15)(16)(17)(18)(19)(20), (22)) and is represented as,…”

Section: Equivalent Single Binding Sitementioning

confidence: 99%

“…Dynamic approach, as applied to ITC can also be easily extended to model the SPR profiles of different binding mechanisms [12,13,14,15]. Yet again the advantage of dynamic approach is that the instrument response can be seamlessly integrated within the kinetic framework of the binding mechanism thereby simplifying the data analysis.…”

Section: Introductionmentioning

confidence: 99%

ITC and SPR Analysis Using Dynamic Approach

Krishnamoorthy¹,

Krishanmoorthy

Alluvada

et al. 2019

Preprint

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Biophysical techniques such as Isothermal Calorimetry (ITC) and Surface Plasmon Resonance (SPR) are routinely used to ascertain the global binding mechanisms of protein-protein or protein-ligand interaction. Recently, Dumas etal, have explicitly modelled the instrument response of the ligand dilution and analysed the ITC thermogram to obtain kinetic rate constants.Adopting a similar approach, we have integrated the dynamic instrument response with the binding mechanism to simulate the ITC profiles of equivalent and independent binding sites, equivalent and sequential binding sites and aggregating systems. The results were benchmarked against the standard commercial software Origin-ITC. Further, the experimental ITC chromatograms of 2'-CMP + RNASE and BH3I-1 + hBCL XL interactions were analysed and shown to be comparable with that of the conventional analysis. Dynamic approach was applied to simulate the SPR profiles of a two-state model, and could reproduce the experimental profile accurately.

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“…Additional cases such as monoprotic acid (SI.1), diprotic acid (SI.2), monoalkaline (SI.3), diamino-monoprotic amphoteric molecules (SI. 7) are detailed in the supplementary information. At the outset, kinetic mechanism that best represent the distribution of the molecule between an aqueous buffer and octanol layer will be outlined.…”

Section: Theorymentioning

confidence: 99%

Log D Analysis Using Dynamic Approach

Krishnamoorthy

Krishnamoorthy²,

Alluvada

et al. 2018

Preprint

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Log D is one of the important parameters used in Lipinski's rule to assess the druggability of a molecule in pharmaceutical formulations. It stands for the logarithm (log 10 ) of the distribution coefficient (D) of a molecule partitioned between an aqueous phase (buffer solution) and a hydrophobic organic solvent phase (e.g. octanol). By definition, distribution coefficient is the ratio of the concentration of the sum of ionized and unionized species of a molecule distributed between the octanol phase and the aqueous buffer phase. Since the pH affects the ionization of a molecule, Log D value which is dependent on the concentrations of the ionized species also varies with pH. In this work, the conventional algebraic method is compared with a more generalized 'dynamic' approach to model the distribution coefficient of monoprotic, diprotic, monoalkaline, amphoteric, diamino-monoprotic and monoprotic acid in the presence of salt, co-solvent. Recently reported experimental log D data of amphoteric molecules such . CC-BY 4.0 International license peer-reviewed) is the author/funder. It is made available under a The copyright holder for this preprint (which was not . http://dx.doi.org/10.1101/259770 doi: bioRxiv preprint first posted online Feb. 5, 2018; 2 as Nalidixic acid, Mebendazole, Benazepril and Telmisartan, were analyzed using both these approaches to show their equivalence. GRAPHICAL ABSTRACT

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Systematic Approach To Calculate the Concentration of Chemical Species in Multi-Equilibrium Problems

Cited by 25 publications

References 12 publications

An automated colorimetric inline titration of CO2 concentrations in solvent flow streams using a Teflon AF-2400 tube-in-tube device

An automated colorimetric inline titration of CO2 concentrations in solvent flow streams using a Teflon AF-2400 tube-in-tube device

ITC and SPR Analysis Using Dynamic Approach

Log D Analysis Using Dynamic Approach

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