Calibration-free PAT: Locating selective crystallization or precipitation sweet spot in screenings with multi-way PARAFAC models
When developping selective crystallization or precipitation processes, biopharmaceutical modalities require empirical screenings and analytics tailored to the specific needs of the target molecule. The multi-way chemometric approach called parallel factor analysis (PARAFAC) coupled with ultraviolet...
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| Format: | Article |
| Language: | English |
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Frontiers Media S.A.
2022-12-01
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| Series: | Frontiers in Bioengineering and Biotechnology |
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| Online Access: | https://www.frontiersin.org/articles/10.3389/fbioe.2022.1051129/full |
| _version_ | 1798006529056571392 |
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| author | Christina Henriette Wegner Jürgen Hubbuch |
| author_facet | Christina Henriette Wegner Jürgen Hubbuch |
| author_sort | Christina Henriette Wegner |
| collection | DOAJ |
| description | When developping selective crystallization or precipitation processes, biopharmaceutical modalities require empirical screenings and analytics tailored to the specific needs of the target molecule. The multi-way chemometric approach called parallel factor analysis (PARAFAC) coupled with ultraviolet visible light (UV/Vis) spectroscopy is able to predict specific concentrations and spectra from highly structured data sets without the need for calibration samples and reference analytics. These calculated models can provide exploratory information on pure species spectra and concentrations in all analyzed samples by representing one model component with one species. In this work, protein mixtures, monoclonal antibodies, and virus-like particles in chemically defined and complex solutions were investigated in three high-throughput crystallization or precipitation screenings with the aim to construct one PARAFAC model per case. Spectroscopic data sets of samples after the selective crystallization or precipitation, washing, and redissolution were recorded and arranged into a four-dimensional data set per case study. Different reference analytics and pure species spectra served as validation. Appropriate spectral preprocessing parameters were found for all case studies allowing even the application of this approach to the third case study in which quantitative concentration analytics are missing. Regardless of the modality or the number of species present in complex solutions, all models were able to estimate the specific concentration and find the optimal process condition regarding yield and product purity. It was shown that in complex solutions, species demonstrating similar phase behavior can be clustered as one component and described in the model. PARAFAC as a calibration-free approach coupled with UV/Vis spectroscopy provides a fast overview of species present in complex solution and of their concentration during selective crystallization or precipitation, washing, and redissolution. |
| first_indexed | 2024-04-11T12:57:27Z |
| format | Article |
| id | doaj.art-8f7c18f155874e5e94788ba6374353ea |
| institution | Directory Open Access Journal |
| issn | 2296-4185 |
| language | English |
| last_indexed | 2024-04-11T12:57:27Z |
| publishDate | 2022-12-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Bioengineering and Biotechnology |
| spelling | doaj.art-8f7c18f155874e5e94788ba6374353ea2022-12-22T04:23:03ZengFrontiers Media S.A.Frontiers in Bioengineering and Biotechnology2296-41852022-12-011010.3389/fbioe.2022.10511291051129Calibration-free PAT: Locating selective crystallization or precipitation sweet spot in screenings with multi-way PARAFAC modelsChristina Henriette WegnerJürgen HubbuchWhen developping selective crystallization or precipitation processes, biopharmaceutical modalities require empirical screenings and analytics tailored to the specific needs of the target molecule. The multi-way chemometric approach called parallel factor analysis (PARAFAC) coupled with ultraviolet visible light (UV/Vis) spectroscopy is able to predict specific concentrations and spectra from highly structured data sets without the need for calibration samples and reference analytics. These calculated models can provide exploratory information on pure species spectra and concentrations in all analyzed samples by representing one model component with one species. In this work, protein mixtures, monoclonal antibodies, and virus-like particles in chemically defined and complex solutions were investigated in three high-throughput crystallization or precipitation screenings with the aim to construct one PARAFAC model per case. Spectroscopic data sets of samples after the selective crystallization or precipitation, washing, and redissolution were recorded and arranged into a four-dimensional data set per case study. Different reference analytics and pure species spectra served as validation. Appropriate spectral preprocessing parameters were found for all case studies allowing even the application of this approach to the third case study in which quantitative concentration analytics are missing. Regardless of the modality or the number of species present in complex solutions, all models were able to estimate the specific concentration and find the optimal process condition regarding yield and product purity. It was shown that in complex solutions, species demonstrating similar phase behavior can be clustered as one component and described in the model. PARAFAC as a calibration-free approach coupled with UV/Vis spectroscopy provides a fast overview of species present in complex solution and of their concentration during selective crystallization or precipitation, washing, and redissolution.https://www.frontiersin.org/articles/10.3389/fbioe.2022.1051129/fullselective precipitationselective crystallizationmulti-way chemometricsparallel factor analysis (PARAFAC)ultravioletvisible light (UV/Vis) spectroscopyhigh-throughput (HT) screening |
| spellingShingle | Christina Henriette Wegner Jürgen Hubbuch Calibration-free PAT: Locating selective crystallization or precipitation sweet spot in screenings with multi-way PARAFAC models Frontiers in Bioengineering and Biotechnology selective precipitation selective crystallization multi-way chemometrics parallel factor analysis (PARAFAC) ultravioletvisible light (UV/Vis) spectroscopy high-throughput (HT) screening |
| title | Calibration-free PAT: Locating selective crystallization or precipitation sweet spot in screenings with multi-way PARAFAC models |
| title_full | Calibration-free PAT: Locating selective crystallization or precipitation sweet spot in screenings with multi-way PARAFAC models |
| title_fullStr | Calibration-free PAT: Locating selective crystallization or precipitation sweet spot in screenings with multi-way PARAFAC models |
| title_full_unstemmed | Calibration-free PAT: Locating selective crystallization or precipitation sweet spot in screenings with multi-way PARAFAC models |
| title_short | Calibration-free PAT: Locating selective crystallization or precipitation sweet spot in screenings with multi-way PARAFAC models |
| title_sort | calibration free pat locating selective crystallization or precipitation sweet spot in screenings with multi way parafac models |
| topic | selective precipitation selective crystallization multi-way chemometrics parallel factor analysis (PARAFAC) ultravioletvisible light (UV/Vis) spectroscopy high-throughput (HT) screening |
| url | https://www.frontiersin.org/articles/10.3389/fbioe.2022.1051129/full |
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