[Dataset] Flexible Trilinearity Alignment (FTA) and Shift Invariant Transformation (SIT) Constraints in Three-Way Multivariate Curve Resolution Data Analysis
In this work, two alternative ways of analyzing three-way data with multivariate curve resolution alternating least squares (MCR-ALS) using the trilinearity constraint are described and compared. Different synthetic datasets and experimental three-way datasets covering different scenarios are analyz...
| Authors: | , |
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| Format: | conjunto de datos |
| Publication Date: | 2024 |
| Country: | España |
| Institution: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repository: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:digital.csic.es:10261/383839 |
| Online Access: | http://hdl.handle.net/10261/383839 https://digital.csic.es/handle/10261/366791 |
| Access Level: | Open access |
| Keyword: | Trilinearity Flexible trilinearity alignment (FTA) MCR-ALS Shift invariant transformation (SIT) Three-way data http://metadata.un.org/sdg/11 http://metadata.un.org/sdg/9 Build resilient infrastructure, promote inclusive and sustainable industrialization and foster innovation Make cities and human settlements inclusive, safe, resilient and sustainable |
| Summary: | In this work, two alternative ways of analyzing three-way data with multivariate curve resolution alternating least squares (MCR-ALS) using the trilinearity constraint are described and compared. Different synthetic datasets and experimental three-way datasets covering different scenarios are analyzed, and the results obtained are compared. The two new different ways of applying the trilinearity constraint are named flexible trilinearity alignment (FTA) and shift invariant transformation (SIT). The effects of noise in the application of both types of constraints are investigated in detail. Results show that both approaches are particularly adequate for those cases like in gas chromatography and especially in liquid chromatography where the elution profiles of the same chemical component in different chromatographic runs are not totally reproducible because they are time shifted, although they preserve their shape. When strong time shifts and co-elution occur, then the “standard” trilinear model does not work, and alternative approaches should be used, such as the MCR extended bilinear model to multiset (multirun) data, or the proposed relaxation of the trilinearity constraint in the FTA and SIT methods to capture the time drift changes produced in the elution profiles of the resolved components. |
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