Published December 5, 2023
| Version v1
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Multivariate curve resolution -alternating least squares augmented with partial least squares baseline correction applied to mid-IR laser spectra resolves protein denaturation by reducing rotational ambiguity
Description
This record contains mid-IR spectra of a titration of beta-lactoglobulin with two detergents. Spectra are stored in the form of Matlab .mat files. More details on the data and data processing can be found in the associated publication.
- F_smooth: Surfactant calibration spectra
- initial_estimate_4c: Intitial estimate of spectra used for MCR-ALS
- protein_spectra_new: Protein spectra obtained by subtracting the background surfactant titration spectra (surftitrationnewwvcorr) from the protein
- titration spectra (prtntitrationnewwvcorr)
- tit_concat_new_mcr: Input for standalone MCR-ALS
- true_conc_sds_nis_pr_cal: Concentrations of SDS and C12E8 as well as protein used in training data for PLS
Files
Files
(1.3 MB)
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md5:5c84f72ef5403a54f5cda1feb2438c57
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md5:3a7d7206ed63b9a151476fd9dac1d1fa
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21.7 kB | Download |
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md5:79eaa0c4678f11d6bec81f7f406a2719
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284.0 kB | Download |
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md5:4af3c9dcb5f74022da45ae57b008b139
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284.8 kB | Download |
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md5:6195ccc9ce7d1424f8546b4345a86e33
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289.6 kB | Download |
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md5:e557ff8138225a2c59f13886e6b0477e
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286.5 kB | Download |
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md5:acdbefd60bec719f161f3ba18c760ff6
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316 Bytes | Download |
Additional details
Related works
- Is published in
- Journal article: 10.1016/j.saa.2024.124228 (DOI)