Morphing of Triangular Meshes in Shape Space

We present a novel approach to morph between two isometric poses of the same non-rigid object given as triangular meshes. We model the morphs as linear interpolations in a suitable shape space $\mathcal{S}$. For triangulated 3D polygons, we prove that interpolating linearly in this shape space corresponds to the most isometric morph in $\mathbb{R}^3$. We then extend this shape space to arbitrary triangulations in 3D using a heuristic approach and show the practical use of the approach using experiments. Furthermore, we discuss a modified shape space that is useful for isometric skeleton morphing. All of the newly presented approaches solve the morphing problem without the need to solve a minimization problem.Comment: Improved experimental result

The Complexity of Order Type Isomorphism

The order type of a point set in $R^d$ maps each $(d{+}1)$-tuple of points to its orientation (e.g., clockwise or counterclockwise in $R^2$). Two point sets $X$ and $Y$ have the same order type if there exists a mapping $f$ from $X$ to $Y$ for which every $(d{+}1)$-tuple $(a_1,a_2,\ldots,a_{d+1})$ of $X$ and the corresponding tuple $(f(a_1),f(a_2),\ldots,f(a_{d+1}))$ in $Y$ have the same orientation. In this paper we investigate the complexity of determining whether two point sets have the same order type. We provide an $O(n^d)$ algorithm for this task, thereby improving upon the $O(n^{\lfloor{3d/2}\rfloor})$ algorithm of Goodman and Pollack (1983). The algorithm uses only order type queries and also works for abstract order types (or acyclic oriented matroids). Our algorithm is optimal, both in the abstract setting and for realizable points sets if the algorithm only uses order type queries.Comment: Preliminary version of paper to appear at ACM-SIAM Symposium on Discrete Algorithms (SODA14

Software-Assisted Data Processing Workflow for Intact Glycoprotein Mass Spectrometry

Intact protein analysis by mass spectrometry is important for several applications such as assessing post-translational modifications and biotransformation. In particular, intact protein analysis allows the detection of proteoforms that are commonly missed by other approaches such as proteolytic digestion followed by bottom-up analysis. Two quantification methods are mainly used for intact protein data quantification, namely the extracted ion and deconvolution approaches. However, a consensus with regard to a single best practice for intact protein data processing is lacking. Furthermore, many data processing tools are not fit-for-purpose and, as a result, the analysis of intact proteins is laborious and lacks the throughput required to be implemented for the analysis of clinical cohorts. Therefore, in this study, we investigated the application of a software-assisted data analysis and processing workflow in order to streamline intact protein integration, annotation, and quantification via deconvolution. In addition, the assessment of orthogonal data sets generated via middle-up and bottom-up analysis enabled the cross-validation of cleavage proteoform assignments present in seminal prostate-specific antigen (PSA). Furthermore, deconvolution quantification of PSA from patients' urine revealed results that were comparable with manually performed quantification based on extracted ion electropherograms. Overall, the presented workflow allows fast and efficient processing of intact protein data. The raw data is available on MassIVE using the identifier MSV000086699.</p

Serum sialylation changes in cancer

Proteomic

Fully Automatic Expression-Invariant Face Correspondence

We consider the problem of computing accurate point-to-point correspondences among a set of human face scans with varying expressions. Our fully automatic approach does not require any manually placed markers on the scan. Instead, the approach learns the locations of a set of landmarks present in a database and uses this knowledge to automatically predict the locations of these landmarks on a newly available scan. The predicted landmarks are then used to compute point-to-point correspondences between a template model and the newly available scan. To accurately fit the expression of the template to the expression of the scan, we use as template a blendshape model. Our algorithm was tested on a database of human faces of different ethnic groups with strongly varying expressions. Experimental results show that the obtained point-to-point correspondence is both highly accurate and consistent for most of the tested 3D face models

Gaming with eutrophication: Contribution to integrating water quantity and quality management at catchment level

The Metropolitan Region of Sao Paulo (MRSP) hosts 18 million inhabitants. A complex system of 23 interconnected reservoirs was built to ensure its water supply. Half of the potable water produced for MRSP's population (35 m3/s) is imported from a neighbour catchment, the other half is produced within the Alto Tietê catchment, where 99% of the population lives. Perimeters of land use restriction were defined to contain uncontrolled urbanization, as domestic effluents were causing increasing eutrophication of some of these reservoirs. In the 90's catchment committees and sub committees were created to promote discussion between stakeholders and develop catchment plans. The committees are very well structured "on paper". However, they are not very well organised and face a lack of experience. The objective of this work was to design tools that would strengthen their discussion capacities. The specific objective of the AguAloca process was to integrate the quality issue and its relation to catchment management as a whole in these discussions. The work was developed in the Alto Tietê Cabeceiras sub-catchment, one of the 5 sub catchments of the Alto-Tietê. It contains 5 interconnected dams, and presents competitive uses such as water supply, industry, effluent dilution and irrigated agriculture. A RPG was designed following a companion modelling approach (Etienne et al., 2003). It contains a friendly game-board, a set of individual and collective rules and a computerized biophysical model. The biophysical model is used to simulate water allocation and quality processes at catchment level. It articulates 3 modules. A simplified nutrient discharge model permits the estimation of land use nutrient exportation. An arc-node model simulates water flows and associated nutrient charges from one point of the hydrographical network to another. The Vollenweider model is used for simulating specific reservoir dynamics. The RPG allows players to make individual and collective decisions related to water allocation and the management of its quality. Impacts of these decisions are then simulated using the biophysical model. Specific indicators of the game are then updated and may influence player's behaviour (actions) in following rounds. To introduce discussions on the management of water quality at a catchment level, an issue that is rarely explicitly dealt with, four game sessions were implemented involving representatives of basin committees and water and sanitation engineers. During the game session, the participants took advantage of the water quality output of the biophysical model to test management alternatives such as rural sewage collection or effluent dilution. The biophysical model accelerated calculations of flows and eutrophication rates that were then returned to the game board with explicit indicators of quantity and quality. Players could easily test decisions impacting on qualitative water processes and visualize the simulation results directly on the game board that was representing a friendly, virtual and simplified catchment. The Agualoca game proved its ability to turn complex water processes understandable for a non totally initiated public. This experience contributed to a better understanding of multiple-use water management and also of joint management of water quality and quantity. (Résumé d'auteur

Glycoform analysis of intact erythropoietin by MALDI FT-ICR mass spectrometry

Recombinant human erythropoietin (EPO) is a complex therapeutic glycoprotein with three N- and one O-glycosylation sites. Glycosylation of EPO influences its safety and efficacy and is defined as a critical quality attribute. Thus, analytical methods for profiling EPO glycosylation are highly demanded. Owing to the complexity of the intact protein, information about EPO glycosylation is commonly derived from released glycan and glycopeptide analysis using mass spectrometry (MS). Alternatively, comprehensive insights into the glycoform heterogeneity of intact EPO are obtained using ESI MS-based methods with or without upfront separation of EPO glycoforms. MALDI MS, typically performed with TOF mass analyzers, has been also used for the analysis of intact EPO but, due to the poor glycoform resolution, has only provided limited glycoform information. Here, we present a MALDI FT-ICR MS method for the glycosylation profiling of intact EPO with improved glycoform resolution and without loss of sialic acid residues commonly observed in MALDI analysis. Three EPO variants were characterized in-depth and up to 199 glycoform compositions were assigned from the evaluation of doubly-charged ions, without any deconvolution of the mass spectra. Key glycosylation features such as sialylation, acetylation, and N- acetyllactosamine repeats were determined and found to agree with previously reported data obtained from orthogonal analyses. The developed method allowed for a fast and straightforward data acquisition and evaluation and can be potentially used for the high-throughput comparison of EPO samples throughout its manufacturing process. (c) 2021 The Author(s). Published by Elsevier B.V. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).Proteomic

Dopant-enriched nitrogen gas for enhanced electrospray ionization of released glycans in negative ion mode

The desolvation and ionization process of analytes can significantly be improved by enriching the nebulizing gas with a dopant (dopant enriched nitrogen (DEN) gas) in the electrospray source. However, for the analysis of released glycans in negative ion mode, the usage of DEN gas remains largely unexplored. For this purpose, we investigated the effect of different polar protic solvents (methanol, ethanol, and isopropanol) as well as using solely the nebulizing gas or ambient air on the ionization and charge state distribution of released N- and O-glycans. Compared to the standard acetonitrile enriched nitrogen gas, isopropanol showed the highest increase in regards to peak areas. Moreover, it showed large benefits for the identification of glycan structures at high sensitivity as the increased precursor intensities subsequently resulted in higher intensities in tandem MS mode. While similar effects are noted for both neutral and sialylated species, the most significant effect was observed for early eluting glycans where very low acetonitrile concentrations were present in the eluent. The best results in terms of S/N ratios were obtained with methanol, with less effect on the MS/MS signal enhancement. Therefore, the use of this dopant would be particularly beneficial for high sensitivity MS-mode applications. In conclusion, isopropanol enriched DEN gas greatly improves the detection of both N-and O-glycan species and their tandem mass spectra, particularly for the early eluting species whose ionization in the absence of DEN gas is hindered by low organic concentrations.Proteomic

{3D} Morphable Face Models -- Past, Present and Future

In this paper, we provide a detailed survey of 3D Morphable Face Models over the 20 years since they were first proposed. The challenges in building and applying these models, namely capture, modeling, image formation, and image analysis, are still active research topics, and we review the state-of-the-art in each of these areas. We also look ahead, identifying unsolved challenges, proposing directions for future research and highlighting the broad range of current and future applications

Site-specific N-linked glycosylation analysis of human carcinoembryonic antigen by sheathless capillary electrophoresis-tandem mass spectrometry

With 28 potential N-glycosylation sites, human carcinoembryonic antigen (CEA) bears an extreme amount of N-linked glycosylation, and approximately 60% of its molecular mass can be attributed to its carbohydrates. CEA is often overexpressed and released by many solid tumors, including colorectal carcinomas. CEA displays an impressive heterogeneity and variability in sugar content, however site-specific distribution of carbohydrate structures has not been reported so far. The present study investigated CEA samples purified from human colon carcinoma and human liver metastases and enabled the characterization of 21 out of 28 potential N-glycosylation sites with respect to their occupancy. The coverage was achieved by a multi-enzymatic digestion approach with specific enzymes, such as trypsin, endoproteinase Glu-C, and the non-specific enzyme, pronase, followed by analysis using sheathless CE-MS/MS. In total, 893 different N-glycopeptides and 128 unique N-glycan compositions were identified. Overall, a great heterogeneity was found both within (micro) and in between (macro) individual N-glycosylation sites. Moreover, notable differences were found on certain N-glycosylation sites between primary adenocarcinoma and metastatic tumor in regard to branching, bisection, sialylation and fucosylation. Those features, if further investigated in a targeted manner, may pave the way towards improved diagnostics and monitoring of colorectal cancer progression and recurrence. Raw mass spectrometric data and Skyline processed data files that support the findings of this study are available in the MassIVE repository with the identifier MSV000086774 [https://doi.org/doi:10.25345/C5Z50X]