From 2185dc6c621563c97a6c6feb929f842689f1723a Mon Sep 17 00:00:00 2001 From: nfrerebeau Date: Tue, 3 Sep 2024 14:36:42 +0200 Subject: [PATCH] Update README and vignette --- DESCRIPTION | 2 +- README.Rmd | 12 ++--- README.md | 31 ++++++++++--- man/figures/README-barplot-1.png | Bin 35662 -> 37166 bytes man/figures/README-lra-1.png | Bin 38858 -> 41865 bytes man/figures/README-lra-2.png | Bin 12946 -> 13708 bytes vignettes/bibliography.bib | 26 +++++++++++ vignettes/nexus.Rmd | 73 ++++++++++++++++++------------- 8 files changed, 100 insertions(+), 44 deletions(-) diff --git a/DESCRIPTION b/DESCRIPTION index a52ef97..8b0f8e0 100644 --- a/DESCRIPTION +++ b/DESCRIPTION @@ -37,7 +37,7 @@ Imports: utils Suggests: cluster, - folio (>= 1.4.0), + folio (>= 1.5.0), igraph, knitr, markdown, diff --git a/README.Rmd b/README.Rmd index f74782a..e7e5743 100644 --- a/README.Rmd +++ b/README.Rmd @@ -40,10 +40,11 @@ This package is currently *experimental*. This means that it is functional, but Exploration and analysis of compositional data in the framework of @aitchison1986. **nexus** provides tools for chemical fingerprinting and source tracking of ancient materials. This package provides methods for compositional data analysis: -* Logratio transformations: `transform_lr()`, `transform_clr()`, `transform_alr()`, `transform_ilr()`, `transform_plr()`. * Compositional statistics. +* Compositional data visualization. +* Logratio transformations: `transform_lr()`, `transform_clr()`, `transform_alr()`, `transform_ilr()`, `transform_plr()`. * Zero and missing value replacement. -* Outlier detection: `outliers()`. +* Outlier detection: `detect_outlier()`. This package also includes methods for provenance studies: @@ -101,18 +102,17 @@ groups(coda) <- bronze$dynasty ```{r barplot, fig.width=5, fig.height=7} ## Compositional barplots of major elements -barplot(coda, select = is_element_major(coda), border = NA, space = 0) +barplot(coda, select = is_element_major(coda), order_rows = "Cu", + border = NA, space = 0) ``` ```{r lra, fig.width=7, fig.height=7, out.width='50%', fig.show='hold'} -## Compositional mean by artefact -coda <- condense(coda, by = list(bronze$dynasty, bronze$reference)) - ## Log-ratio analysis ## (PCA of centered log-ratio; outliers should be removed first) clr <- transform_clr(coda, weights = TRUE) lra <- pca(clr) +## Visualize results viz_individuals(lra, color = c("#004488", "#DDAA33", "#BB5566")) viz_hull(x = lra, border = c("#004488", "#DDAA33", "#BB5566")) diff --git a/README.md b/README.md index 4b37c46..f45afdc 100644 --- a/README.md +++ b/README.md @@ -45,11 +45,12 @@ Aitchison (1986). **nexus** provides tools for chemical fingerprinting and source tracking of ancient materials. This package provides methods for compositional data analysis: +- Compositional statistics. +- Compositional data visualization. - Logratio transformations: `transform_lr()`, `transform_clr()`, `transform_alr()`, `transform_ilr()`, `transform_plr()`. -- Compositional statistics. - Zero and missing value replacement. -- Outlier detection: `outliers()`. +- Outlier detection: `detect_outlier()`. This package also includes methods for provenance studies: @@ -123,20 +124,19 @@ groups(coda) <- bronze$dynasty ``` r ## Compositional barplots of major elements -barplot(coda, select = is_element_major(coda), border = NA, space = 0) +barplot(coda, select = is_element_major(coda), order_rows = "Cu", + border = NA, space = 0) ``` ![](man/figures/README-barplot-1.png) ``` r -## Compositional mean by artefact -coda <- condense(coda, by = list(bronze$dynasty, bronze$reference)) - ## Log-ratio analysis ## (PCA of centered log-ratio; outliers should be removed first) clr <- transform_clr(coda, weights = TRUE) lra <- pca(clr) +## Visualize results viz_individuals(lra, color = c("#004488", "#DDAA33", "#BB5566")) viz_hull(x = lra, border = c("#004488", "#DDAA33", "#BB5566")) @@ -226,6 +226,15 @@ Compositional Data Analysis.” *Mathematical Geology* 35 (3): 279–300. +
+ +Egozcue, Juan José, Caterina Gozzi, Antonella Buccianti, and Vera +Pawlowsky-Glahn. 2024. “Exploring Geochemical Data Using Compositional +Techniques: A Practical Guide.” *Journal of Geochemical Exploration* 258 +(March): 107385. . + +
+
Egozcue, Juan José, and Vera Pawlowsky-Glahn. 2023. “Subcompositional @@ -318,6 +327,16 @@ Taylor & Francis Group.
+
+ +Grunsky, Eric, Michael Greenacre, and Bruce Kjarsgaard. 2024. “GeoCoDA: +Recognizing and Validating Structural Processes in Geochemical Data. A +Workflow on Compositional Data Analysis in Lithogeochemistry.” *Applied +Computing and Geosciences* 22 (June): 100149. +. + +
+
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This assumes that a unique signature can be identified for each source on the basis of several criteria. -**nexus** is designed for chemical fingerprinting and source tracking of ancient materials. It provides provides tools for exploration and analysis of compositional data in the framework of Aitchison (1986). +**nexus** is designed for chemical fingerprinting and source tracking of ancient materials. It provides provides tools for exploration and analysis of compositional data in the framework of Aitchison (1986). If you are unfamiliar with the concepts and challenges of compositional data analysis, the following publications are a good place to start: + +- Egozcue, J. J., Gozzi, C., Buccianti, A. & Pawlowsky-Glahn, V. (2024). Exploring Geochemical Data Using Compositional Techniques: A Practical Guide. *Journal of Geochemical Exploration*, 258 :107385. DOI: [10.1016/j.gexplo.2024.107385](https://doi.org/10.1016/j.gexplo.2024.107385). +- Greenacre, M. & Wood, J. R. (2024). A Comprehensive Workflow for Compositional Data Analysis in Archaeometry, with Code in R. *Archaeological and Anthropological Science*. +- Grunsky, E., Greenacre, M. & Kjarsgaard, B. (2024). GeoCoDA: Recognizing and Validating Structural Processes in Geochemical Data. A Workflow on Compositional Data Analysis in Lithogeochemistry. *Applied Computing and Geosciences*, 22: 100149. DOI: [10.1016/j.acags.2023.100149](https://doi.org/10.1016/j.acags.2023.100149). # Get started @@ -88,35 +92,28 @@ Provenance studies typically rely on two approaches, which can be used together: When coercing a `data.frame` to a `CompositionMatrix` object, **nexus** allows to specify whether an observation belongs to a specific group (or not): ```{r} -## Data from Day et al. 2011 -data("kommos", package = "folio") -kommos <- remove_NA(kommos, margin = 1) # Remove cases with missing values +## Data from Wood and Liu 2023 +data("bronze", package = "folio") -## Use the first column (ceramic types) for grouping -coda <- as_composition(kommos, groups = 1) +## Use the third column (dynasties) for grouping +coda <- as_composition(bronze, groups = 3) ``` -`groups(x)` and `groups(x) <- value` allow to retrieve or set groups of an existing `CompositionMatrix`. Missing values (`NA`) or empty strings can be used to specify that a sample does not belong to any group): - -```{r} -## Assume that a third of the samples does not belong to any group -grp <- kommos$type -grp[sample(length(grp), size = length(grp) / 3)] <- NA +`groups(x)` and `groups(x) <- value` allow to retrieve or set groups of an existing `CompositionMatrix`. Missing values (`NA`) or empty strings can be used to specify that a sample does not belong to any group. -## Set groups -groups(coda) <- grp -is_assigned(coda) +Once groups have been defined, they can be used by further methods (e.g. plotting). +Note that for better readability, you can `select` only some of the parts (e.g. major elements): -## Retrieve groups -groups(coda) +```{r barplot, fig.width=7, fig.height=7, out.width='100%'} +## Compositional bar plot +barplot(coda, select = is_element_major(coda), order_rows = "Cu", space = 0) ``` -Once groups have been defined, they can be used by further methods (e.g. plotting). +# Descriptive statistics -```{r barplot, fig.width=7, fig.height=7, out.width='100%'} -## Compositional bar plot -## (unassigned sample are not displayed) -barplot(coda, order = "Ca") +```{r mean, eval=FALSE} +## Compositional mean by artefact +coda <- condense(coda, by = list(bronze$dynasty, bronze$reference)) ``` # Log-ratio transformations @@ -133,20 +130,34 @@ back <- transform_inverse(clr) all.equal(back, coda) ``` -# Multivariate methods +# Multivariate Analysis -## Principal Components Analysis +```{r} +## Assume that about a third of the samples does not belong to any group +grp <- groups(coda) +grp[sample(length(grp), size = 100)] <- NA + +## Set groups +groups(coda) <- grp + +## Retrieve groups +# groups(coda) +``` + +## Log-Ratio Analysis ```{r pca, fig.width=7, fig.height=7, out.width='50%', fig.show='hold'} ## CLR -clr <- transform_clr(coda) +clr <- transform_clr(coda, weights = TRUE) ## PCA -clr_pca <- pca(clr, scale = FALSE) +lra <- pca(clr) ## Visualize results -viz_individuals(x = clr_pca) -viz_variables(clr_pca) +viz_individuals(lra, color = c("#004488", "#DDAA33", "#BB5566")) +viz_hull(x = lra, border = c("#004488", "#DDAA33", "#BB5566")) + +viz_variables(lra) ``` ## MANOVA @@ -157,10 +168,10 @@ The log-transformed data can be assigned to a new column, allowing us to keep wo ## ILR ilr <- transform_ilr(coda) -kommos$ilr <- ilr +bronze$ilr <- ilr ## MANOVA -fit <- manova(ilr ~ type, data = kommos) +fit <- manova(ilr ~ groups(ilr), data = bronze) summary(fit) ``` @@ -170,7 +181,7 @@ The MANOVA results suggest that there are statistically significant differences ```{r lda, fig.width=7, fig.height=7, out.width='100%'} ## LDA -discr <- MASS::lda(type ~ ilr, data = kommos) +discr <- MASS::lda(groups(ilr) ~ ilr, data = bronze) plot(discr) ## Back transform results