Systematic interpolation method predicts protein chromatographic elution from batch isotherm data without a detailed mechanistic isotherm model.
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ABSTRACT:
SUBMITTER: Creasy A
PROVIDER: S-EPMC5703226 | biostudies-literature | 2015 Sep
REPOSITORIES: biostudies-literature
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Project description:The a priori prediction of protein adsorption behavior has been a long-standing goal in several fields. In the present work, property-modeling techniques have been used for the prediction of protein adsorption thermodynamics in ion-exchange systems directly from crystal structure. Quantitative structure-property relationship models of protein isotherm parameters and Gibbs free energy changes in ion-exchange systems were generated by using a support vector machine regression technique. The predictive ability of the models was demonstrated for two test-set proteins not included in the model training set. Molecular descriptors selected during model generation were examined to gain insights into the important physicochemical factors influencing stoichiometry, equilibrium, steric effects, and binding affinity in protein ion-exchange systems. The a priori prediction of protein isotherm parameters can have direct implications for various ion-exchange processes. As proof of concept, a multiscale modeling approach was used for predicting the chromatographic separation of a test set of proteins using the isotherm parameters obtained from the quantitative structure-property relationship models. The simulated column separation showed good agreement with the experimental data. The ability to predict chromatographic behavior of proteins directly from their crystal structures may have significant implications for a range of biotechnology processes.
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Project description:In this work, we employed a non-linear programming (NLP) approach via quantitative structure-retention relationships (QSRRs) modelling for prediction of elution order in reversed phase-liquid chromatography. With our rapid and efficient approach, error in prediction of retention time is sacrificed in favor of decreasing the error in elution order. Two case studies were evaluated: (i) analysis of 62 organic molecules on the Supelcosil LC-18 column; and (ii) analysis of 98 synthetic peptides on seven reversed phase-liquid chromatography (RP-LC) columns with varied gradients and column temperatures. On average across all the columns, all the chromatographic conditions and all the case studies, percentage root mean square error (%RMSE) of retention time exhibited a relative increase of 29.13%, while the %RMSE of elution order a relative decrease of 37.29%. Therefore, sacrificing %RMSE(tR) led to a considerable increase in the elution order predictive ability of the QSRR models across all the case studies. Results of our preliminary study show that the real value of the developed NLP-based method lies in its ability to easily obtain better-performing QSRR models that can accurately predict both retention time and elution order, even for complex mixtures, such as proteomics and metabolomics mixtures.
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Project description:The discovery of the small regulatory RNA populations has changed our vision of cellular regulations. Indeed, loaded on Argonaute proteins they formed ribonucleoprotein complexes that target complementary sequences and achieved widespread silencing mechanisms conserved in most eukaryotes. The recent development of deep sequencing approaches highly contributed to their detection. Small RNA isolation form cells and/or tissues remains a crucial stage to generate robust and relevant sequencing data. In 2006, a novel strategy based on anion-exchange chromatography has been purposed as an alternative to the standard size-isolation purification procedure. However, the eventual biases of such a method have been poorly investigated. Moreover, this strategy not only relies on advanced technical skills and expensive material but is time consuming and requires an elevated starting biological material amount. Using bioinformatic comparative analysis of six independent small RNA-sequencing libraries of Drosophila ovaries, we here demonstrate that anion-exchange chromatography purification prior to small RNA extraction unbiasedly enriches datasets in bona fide reads (small regulatory RNA reads) and depletes endogenous contaminants (ribosomal RNAs and degradation products). The resulting increase of sequencing depth provides a major benefit to study rare populations. We then developed a fast and basic manual procedure to purify loaded small non coding RNAs using anion-exchange chromatography at the bench. We validated the efficiency of this new method and used this strategy to purify small RNAs from various tissues and organisms. We moreover determined that our manual purification increases the output of the previously described anion-exchange chromatography procedure.
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Project description:"Bad channels" are common phenomena during scalp electroencephalography (EEG) recording that arise due to various technique-related reasons, and reconstructing signals from bad channels is an inevitable choice in EEG processing. However, current interpolation methods are all based on purely mathematical interpolation theory, ignoring the neurophysiological basis of the EEG signals, and their performance needs to be further improved, especially when there are many scattered or adjacent bad channels. Therefore, a new interpolation method, named the reference electrode standardization interpolation technique (RESIT), was developed for interpolating scalp EEG channels. Resting-state and event-related EEG datasets were used to investigate the performance of the RESIT. The main results showed that (1) assuming 10% bad channels, RESIT can reconstruct the bad channels well; (2) as the percentage of bad channels increased (from 2% to 85%), the absolute and relative errors between the true and RESIT-reconstructed signals generally increased, and the correlations between the true and RESIT signals decreased; (3) for a range of bad channel percentages (2% ~ 85%), the RESIT had lower absolute error (approximately 2.39% ~ 33.5% reduction), lower relative errors (approximately 1.3% ~ 35.7% reduction) and higher correlations (approximately 2% ~ 690% increase) than traditional interpolation methods, including neighbor interpolation (NI) and spherical spline interpolation (SSI). In addition, the RESIT was integrated into the EEG preprocessing pipeline on the WeBrain cloud platform ( https://webrain.uestc.edu.cn/ ). These results suggest that the RESIT is a promising interpolation method for both separate and simultaneous EEG preprocessing that benefits further EEG analysis, including event-related potential (ERP) analysis, EEG network analysis, and strict group-level statistics.
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Project description:The discovery of the small regulatory RNA populations has changed our vision of cellular regulations. Indeed, loaded on Argonaute proteins they formed ribonucleoprotein complexes that target complementary sequences and achieved widespread silencing mechanisms conserved in most eukaryotes. The recent development of deep sequencing approaches highly contributed to their detection. Small RNA isolation form cells and/or tissues remains a crucial stage to generate robust and relevant sequencing data. In 2006, a novel strategy based on anion-exchange chromatography has been purposed as an alternative to the standard size-isolation purification procedure. However, the eventual biases of such a method have been poorly investigated. Moreover, this strategy not only relies on advanced technical skills and expensive material but is time consuming and requires an elevated starting biological material amount. Using bioinformatic comparative analysis of six independent small RNA-sequencing libraries of Drosophila ovaries, we here demonstrate that anion-exchange chromatography purification prior to small RNA extraction unbiasedly enriches datasets in bona fide reads (small regulatory RNA reads) and depletes endogenous contaminants (ribosomal RNAs and degradation products). The resulting increase of sequencing depth provides a major benefit to study rare populations. We then developed a fast and basic manual procedure to purify loaded small non coding RNAs using anion-exchange chromatography at the bench. We validated the efficiency of this new method and used this strategy to purify small RNAs from various tissues and organisms. We moreover determined that our manual purification increases the output of the previously described anion-exchange chromatography procedure. Comparison of small regulatory RNA populations obtained after three different small RNA purification procedures
2013-06-13 | E-GEOD-40748 | biostudies-arrayexpress
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Project description:Identification of the molecular target is crucial for evaluating novel antibiotics. To support target identification, a label-free method based on chromatographic co-elution (TICC) has been developed previously. In TICC, an alteration in the elution profile of the target-bound drug compared to free drug in ion exchange chromatography is used to identify potential target proteins from elution fractions. We investigated the applicability of TICC for antibiotic research by evaluating which proteins, i.e. putative targets, can be monitored in Bacillus subtilis. Coelution of components of known protein complexes was used as a read-out for nativity of the chromatography. We identified 920 proteins covering 66% of known essential proteins, including most clinically exploited target proteins. Using correlation profiling, protein complex integrity was demonstrated for known cytosolic complexes like RNA polymerase and the cytosolic components of ATP synthase. Raw data and ProteinLynxGlobalServer (PLGS) output files for protein identification in a fractionated cytosolic protein extracts are uploaded to support main text and supplementary file data of a submitted manuscript entitled “Combining chromatographic co-elution and proteomic profiling for antibiotic target identification”.
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Project description:Prediction of the retention time from the molecular structure using quantitative structure-retention relationships is a powerful tool for the development of methods in reversed-phase HPLC. However, its fundamental limitation lies in the fact that low error in the prediction of the retention time does not necessarily guarantee a prediction of the elution order. Here, we propose a new method for the prediction of the elution order from quantitative structure-retention relationships using multi-objective optimization. Two case studies were evaluated: (i) separation of organic molecules in a Supelcosil LC-18 column, and (ii) separation of peptides in seven columns under varying conditions. Results have shown that, when compared to predictions based on the conventional model, the relative root mean square error of the elution order decreases by 48.84%, while the relative root mean square error of the retention time increases by 4.22% on average across both case studies. The predictive ability in terms of both retention time and elution order and the corresponding applicability domains were defined. The models were deemed stable and robust with few to no structural outliers.
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