Last updated: 2026-04-06
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Integrating-nir-genomic-kernel/
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Untracked files:
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Untracked: analysis/run_cv1_cv2_only.R
Unstaged changes:
Modified: analysis/analysis_prediction.Rmd
Modified: analysis/analysis_prediction_pt.Rmd
Modified: analysis/analysis_prediction_run_outputs.Rmd
Modified: analysis/analysis_prediction_run_outputs_pt.Rmd
Modified: analysis/variance_components.Rmd
Modified: analysis/variance_components_pt.Rmd
Modified: analysis/visualization.Rmd
Modified: analysis/visualization_pt.Rmd
Deleted: output/figures/prediction_cv0_cv00.pdf
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Deleted: output/tables/analysis_prediction/analysis_prediction_bglr_run_inventory.csv
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Navegação do módulo / Module navigation: Parte II: execução da predição e saídas
A predição é a etapa do pipeline em que os objetos produzidos anteriormente são reorganizados em uma estrutura de ajuste de modelos. Neste ponto, o objetivo ainda não é executar o fluxo completo de predição. Em vez disso, este módulo prepara a estrutura analítica que será usada mais adiante na etapa de execução.
O problema de predição estudado aqui não se limita ao ajuste de um
único modelo. O projeto compara um catálogo reduzido de 18 modelos
construídos a partir de diferentes combinações de informação ambiental
(E), informação genômica (G), informação
fenômica (P), informação derivada do clima (W)
e suas correspondentes estruturas de interação lineares ou baseadas em
kernels. Como esses modelos foram concebidos para responder a diferentes
perguntas de predição sob diferentes contextos de validação, o primeiro
passo é tornar sua organização explícita e compreensível antes que
qualquer computação cara seja realizada.
Este arquivo, portanto, cumpre duas funções complementares. Primeiro, prepara as entradas e as configurações computacionais necessárias para a predição. Segundo, explica o significado analítico do catálogo de modelos e dos esquemas de validação cruzada adotados no estudo. Em termos práticos, isso significa que o leitor deve sair deste módulo entendendo o que está sendo previsto, quais fontes de informação estão sendo comparadas e como a qualidade da predição será posteriormente avaliada.
Esta etapa recebe como entrada os objetos criados em
matrizes.Rmd. Entre eles estão a tabela de dados
fenotípicos (Pheno), as estruturas de incidência que
conectam observações a ambientes e clima, e os kernels lineares e não
lineares derivados da informação genômica e fenômica. Em conjunto, esses
objetos fornecem a representação completa necessária para definir os
modelos de predição.
A principal saída deste arquivo não é uma tabela final de resultados.
Em vez disso, a saída é uma estrutura organizada de predição: as
configurações computacionais, o catálogo de 18 modelos, as
correspondentes especificações de Eta_list, o desenho de
validação e a convenção de nomes que será mais tarde usada para
armazenar os resultados de predição. Em outras palavras, este módulo
prepara o sistema de predição que será executado na etapa seguinte.
Essa distinção é importante por razões didáticas. Aqui o foco está em entender a estrutura da análise preditiva: o que entra em cada modelo, como os modelos diferem e o que cada cenário de validação foi desenhado para testar. A execução propriamente dita é documentada no próximo módulo, onde os arquivos de predição são gerados, inventariados e preparados para os resumos das etapas posteriores.
Entradas - Observações fenotípicas e identificadores
armazenados em Pheno - Estruturas de desenho para ambiente
e clima - Relações lineares baseadas em incidência - Kernels genômicos e
fenômicos não lineares - Kernels de interação derivados gerados em
matrizes.Rmd
Saídas - Configurações computacionais gerais para o
ajuste dos modelos - O catálogo de 18 modelos usado no estudo - A
estrutura completa de Eta_list que define cada modelo de
predição - O desenho de validação cruzada usado para avaliar o
desempenho preditivo - As regras de nomes de arquivos usadas nas etapas
posteriores de execução, inventário e visualização
Etapa anterior:
variance_components_pt.Rmd
Próxima etapa:
analysis_prediction_run_outputs_pt.Rmd
Antes de definir qualquer modelo de predição, é útil começar de uma sessão de trabalho limpa e reprodutível. Em um script orientado ao ensino, esse primeiro passo também tem uma função prática: deixar claro que a especificação dos modelos não deve depender de objetos deixados por execuções anteriores.
Nesta etapa, a ênfase ainda está na organização e não na execução. Os
modelos de predição são apresentados, comparados e traduzidos para suas
estruturas ETA, mas a rotina cara de ajuste fica reservada ao módulo de
execução. Por essa razão, a configuração inicial aqui é intencionalmente
mínima. A notação científica é desligada para melhorar a legibilidade
dos valores impressos, o ambiente de trabalho é limpo para que os
objetos usados adiante no arquivo sejam aqueles explicitamente
carregados a partir das saídas do pipeline, e o pacote
parallel é declarado porque o número de núcleos de
processamento já é definido nesta etapa.
rm(list = ls())
options(scipen = 999)
library(parallel)
A análise preditiva começa a partir das matrizes e kernels já gerados
em matrizes.Rmd. Isso significa que a etapa atual não
reconstrói do zero a representação dos dados. Em vez disso, ela importa
os objetos salvos que agora servem como base analítica para a
especificação dos modelos.
Esses objetos representam partes diferentes do problema.
Pheno contém a estrutura em nível de observação do estudo,
incluindo traits, genótipos e ambientes. ZG e
ZP representam as relações lineares genômicas e fenômicas.
ZE representa a estrutura categórica de ambiente, enquanto
ZW carrega a informação derivada do clima. Os objetos
restantes correspondem a interações e kernels não lineares que permitem
comparar modelos de predição mais simples e mais flexíveis.
Ler esses objetos diretamente de output/Matrizes/ é
importante por duas razões. Primeiro, isso mantém o fluxo reprodutível,
fazendo a predição depender de artefatos já criados na etapa anterior.
Segundo, isso permite ao leitor ver como o módulo de predição está
conectado ao módulo de harmonização e construção de kernels.
Pheno <- readRDS("output/Matrizes/Pheno.rds")
ZG <- readRDS("output/Matrizes/ZG.rds")
ZP <- readRDS("output/Matrizes/ZP.rds")
ZE <- readRDS("output/Matrizes/ZE.rds")
ZW <- readRDS("output/Matrizes/ZW.rds")
ZGZE <- readRDS("output/Matrizes/ZGZE.rds")
ZPZE <- readRDS("output/Matrizes/ZPZE.rds")
ZGZW <- readRDS("output/Matrizes/ZGZW.rds")
ZPZW <- readRDS("output/Matrizes/ZPZW.rds")
GGK <- readRDS("output/Matrizes/GGK.rds")
PGK <- readRDS("output/Matrizes/PGK.rds")
GAK <- readRDS("output/Matrizes/GAK.rds")
PAK <- readRDS("output/Matrizes/PAK.rds")
GGKE <- readRDS("output/Matrizes/GGKE.rds")
PGKE <- readRDS("output/Matrizes/PGKE.rds")
GAKE <- readRDS("output/Matrizes/GAKE.rds")
PAKE <- readRDS("output/Matrizes/PAKE.rds")
GGKW <- readRDS("output/Matrizes/GGKW.rds")
PGKW <- readRDS("output/Matrizes/PGKW.rds")
GAKW <- readRDS("output/Matrizes/GAKW.rds")
PAKW <- readRDS("output/Matrizes/PAKW.rds")
Na versão atual do pipeline, as matrizes em nível de observação
produzidas em matrizes.Rmd usam os nomes ZE,
ZGZE, ZPZE, ZGZW e
ZPZW para representar o desenho categórico de ambiente e as
estruturas de interação que conectam informação genômica e fenômica a
ambiente e clima. Manter esses nomes explícitos aqui ajuda o leitor a
conectar os arquivos salvos às estruturas de predição que serão
construídas mais adiante neste módulo.
Uma vez que as entradas estejam disponíveis, o próximo passo é definir as configurações computacionais que controlam o ajuste dos modelos e a validação repetida. Esses valores não mudam a pergunta científica em estudo, mas determinam como as distribuições a posteriori são exploradas e quão estáveis podem ser os resumos preditivos obtidos em repetições sucessivas.
As configurações do MCMC (nIter, burnIn e
thin) definem como a estimação Bayesiana será conduzida. O
número de repetições (num_rep) controla quantas partições
independentes serão mais adiante usadas nos esquemas de validação. O
número de núcleos de processamento (n_cores) é registrado
aqui porque o módulo de execução pode usar computação paralela quando a
etapa cara de predição for ativada.
nIter <- 5000
burnIn <- 1000
thin <- 10
num_rep <- 10
n_cores <- max(1, parallel::detectCores() - 1)
nIter
[1] 5000
burnIn
[1] 1000
thin
[1] 10
num_rep
[1] 10
n_cores
[1] 21
A etapa de predição não compara uma única especificação. Em vez
disso, ela avalia um catálogo reduzido de 18 modelos que representam
diferentes formas de combinar ambiente (E), informação
genômica (G), informação fenômica (P),
informação derivada do clima (W) e suas correspondentes
estruturas de interação. Esse catálogo é útil porque permite ao leitor
ver, em um único lugar, como a comparação analítica está organizada
antes que os modelos sejam ajustados.
A tabela abaixo deve ser lida como um mapa da estratégia de modelagem adotada no estudo. Cada linha identifica um modelo, fornece um rótulo estável e resume sua composição principal. Esses rótulos serão usados novamente na etapa de execução, nos arquivos de saída e, mais adiante, no módulo de visualização. Por isso, entender o catálogo aqui torna o restante do fluxo de predição muito mais fácil de acompanhar.
model_catalog <- data.frame(
ModelNumber = 1:18,
Model = paste0("Eta", 1:18),
Description = c(
"E + G + GE",
"E + P + PE",
"E + GGK + GGKE",
"E + PGK + PGKE",
"E + GAK + GAKE",
"E + PAK + PAKE",
"E + G + P + GE + PE",
"E + GGK + PGK + GGKE + PGKE",
"E + GAK + PAK + GAKE + PAKE",
"E + W + G + GE + GW",
"E + W + P + PE + PW",
"E + W + G + P + GE + PE + GW + PW",
"E + W + GGK + GGKE + GGKW",
"E + W + PGK + PGKE + PGKW",
"E + W + GGK + PGK + GGKE + PGKE + GGKW + PGKW",
"E + W + GAK + GAKE + GAKW",
"E + W + PAK + PAKE + PAKW",
"E + W + GAK + PAK + GAKE + PAKE + GAKW + PAKW"
),
stringsAsFactors = FALSE
)
model_catalog
Uma vez definido o catálogo, o passo seguinte é traduzir cada modelo
para a estrutura que será passada ao BGLR. Neste fluxo,
essa estrutura é armazenada em Eta_list. Cada entrada de
Eta_list corresponde a um modelo do catálogo e registra
quais efeitos ou kernels serão usados quando o modelo for posteriormente
ajustado.
Esta parte do tutorial é importante porque conecta o significado biológico dos modelos à sua implementação computacional. O código abaixo não introduz uma nova pergunta científica; em vez disso, ele torna explícito como cada ideia analítica é codificada em uma forma que o software pode usar na etapa de execução.
Antes de preencher as especificações dos 18 modelos, é útil criar um contêiner vazio que armazenará essas estruturas de forma organizada. A partir daí, cada grupo de modelos é adicionado à lista na mesma ordem em que aparece no catálogo.
Eta_list <- list()
EOs primeiros seis modelos representam as comparações mais simples do catálogo. Cada um combina o efeito categórico de ambiente com uma única fonte principal de informação — linear ou baseada em kernel — juntamente com sua interação correspondente. Esses modelos são úteis como ponto de partida porque permitem ao leitor ver como cada fonte de informação se comporta quando considerada de maneira relativamente isolada.
Eta_list[[1]] <- list(list(X = model.matrix(~ Pheno$Env - 1), model = "BRR"),
list(K = ZG, model = "RKHS"),
list(K = ZGZE, model = "RKHS"))
Eta_list[[2]] <- list(list(X = model.matrix(~ Pheno$Env - 1), model = "BRR"),
list(K = ZP, model = "RKHS"),
list(K = ZPZE, model = "RKHS"))
Eta_list[[3]] <- list(list(X = model.matrix(~ Pheno$Env - 1), model = "BRR"),
list(K = GGK, model = "RKHS"),
list(K = GGKE, model = "RKHS"))
Eta_list[[4]] <- list(list(X = model.matrix(~ Pheno$Env - 1), model = "BRR"),
list(K = PGK, model = "RKHS"),
list(K = PGKE, model = "RKHS"))
Eta_list[[5]] <- list(list(X = model.matrix(~ Pheno$Env - 1), model = "BRR"),
list(K = GAK, model = "RKHS"),
list(K = GAKE, model = "RKHS"))
Eta_list[[6]] <- list(list(X = model.matrix(~ Pheno$Env - 1), model = "BRR"),
list(K = PAK, model = "RKHS"),
list(K = PAKE, model = "RKHS"))
WO grupo seguinte combina simultaneamente duas fontes principais de informação, mas ainda sem introduzir o componente climático. Esses modelos são importantes porque permitem comparar o ganho potencial obtido ao integrar estruturas genômicas e fenômicas na mesma formulação.
Eta_list[[7]] <- list(list(X = model.matrix(~ Pheno$Env - 1), model = "BRR"),
list(K = ZG, model = "RKHS"),
list(K = ZP, model = "RKHS"),
list(K = ZGZE, model = "RKHS"),
list(K = ZPZE, model = "RKHS"))
Eta_list[[8]] <- list(list(X = model.matrix(~ Pheno$Env - 1), model = "BRR"),
list(K = GGK, model = "RKHS"),
list(K = PGK, model = "RKHS"),
list(K = GGKE, model = "RKHS"),
list(K = PGKE, model = "RKHS"))
Eta_list[[9]] <- list(list(X = model.matrix(~ Pheno$Env - 1), model = "BRR"),
list(K = GAK, model = "RKHS"),
list(K = PAK, model = "RKHS"),
list(K = GAKE, model = "RKHS"),
list(K = PAKE, model = "RKHS"))
Aqui o catálogo passa a incorporar explicitamente a informação
derivada do clima. Esses modelos mantêm estruturas lineares para os
componentes genômicos ou fenômicos, mas acrescentam W e
suas interações correspondentes. Em termos didáticos, este é o ponto em
que a comparação deixa de ser apenas entre fontes biológicas e passa a
incluir também a contribuição potencial do clima para a predição.
Eta_list[[10]] <- list(list(X = model.matrix(~ Pheno$Env - 1), model = "BRR"),
list(K = ZW, model = "RKHS"),
list(K = ZG, model = "RKHS"),
list(K = ZGZE, model = "RKHS"),
list(K = ZGZW, model = "RKHS"))
Eta_list[[11]] <- list(list(X = model.matrix(~ Pheno$Env - 1), model = "BRR"),
list(K = ZW, model = "RKHS"),
list(K = ZP, model = "RKHS"),
list(K = ZPZE, model = "RKHS"),
list(K = ZPZW, model = "RKHS"))
Eta_list[[12]] <- list(list(X = model.matrix(~ Pheno$Env - 1), model = "BRR"),
list(K = ZW, model = "RKHS"),
list(K = ZG, model = "RKHS"),
list(K = ZP, model = "RKHS"),
list(K = ZGZE, model = "RKHS"),
list(K = ZPZE, model = "RKHS"),
list(K = ZGZW, model = "RKHS"),
list(K = ZPZW, model = "RKHS"))
Os seis modelos finais estendem a comparação anterior ao combinar informação derivada do clima com estruturas de kernel não lineares. Esses modelos são importantes porque representam as especificações mais flexíveis do catálogo. Em termos práticos, eles permitem ao fluxo comparar formulações lineares mais simples com alternativas não lineares mais ricas, que podem capturar padrões de similaridade mais complexos entre genótipos, perfis fenômicos e ambientes.
Eta_list[[13]] <- list(list(X = model.matrix(~ Pheno$Env - 1), model = "BRR"),
list(K = ZW, model = "RKHS"),
list(K = GGK, model = "RKHS"),
list(K = GGKE, model = "RKHS"),
list(K = GGKW, model = "RKHS"))
Eta_list[[14]] <- list(list(X = model.matrix(~ Pheno$Env - 1), model = "BRR"),
list(K = ZW, model = "RKHS"),
list(K = PGK, model = "RKHS"),
list(K = PGKE, model = "RKHS"),
list(K = PGKW, model = "RKHS"))
Eta_list[[15]] <- list(list(X = model.matrix(~ Pheno$Env - 1), model = "BRR"),
list(K = ZW, model = "RKHS"),
list(K = GGK, model = "RKHS"),
list(K = PGK, model = "RKHS"),
list(K = GGKE, model = "RKHS"),
list(K = PGKE, model = "RKHS"),
list(K = GGKW, model = "RKHS"),
list(K = PGKW, model = "RKHS"))
Eta_list[[16]] <- list(list(X = model.matrix(~ Pheno$Env - 1), model = "BRR"),
list(K = ZW, model = "RKHS"),
list(K = GAK, model = "RKHS"),
list(K = GAKE, model = "RKHS"),
list(K = GAKW, model = "RKHS"))
Eta_list[[17]] <- list(list(X = model.matrix(~ Pheno$Env - 1), model = "BRR"),
list(K = ZW, model = "RKHS"),
list(K = PAK, model = "RKHS"),
list(K = PAKE, model = "RKHS"),
list(K = PAKW, model = "RKHS"))
Eta_list[[18]] <- list(list(X = model.matrix(~ Pheno$Env - 1), model = "BRR"),
list(K = ZW, model = "RKHS"),
list(K = GAK, model = "RKHS"),
list(K = PAK, model = "RKHS"),
list(K = GAKE, model = "RKHS"),
list(K = PAKE, model = "RKHS"),
list(K = GAKW, model = "RKHS"),
list(K = PAKW, model = "RKHS"))
Antes de avançar para o desenho da validação, é útil verificar se a representação computacional dos modelos está completa. Essa checagem final confirma que o número de objetos ETA coincide com o número de modelos listados no catálogo. Manter essas duas estruturas alinhadas é essencial, porque as etapas seguintes assumem que rótulos de modelos, números de modelos e especificações ETA se referem ao mesmo conjunto ordenado de 18 modelos.
stopifnot(length(Eta_list) == nrow(model_catalog))
length(Eta_list)
[1] 18
A acurácia preditiva depende não apenas do modelo ajustado, mas
também do problema de predição que está sendo imposto. Neste workflow,
os quatro esquemas de validação são implementados por meio de dois
ajustes compartilhados: um ajuste baseado em genótipos, que depois é
decomposto em CV1 e CV2, e um ajuste
leave-one-environment-out, que depois é decomposto em CV0 e
CV00. Como esses cenários não são equivalentes, o
desempenho do modelo sempre precisa ser interpretado junto com a regra
exata de mascaramento usada no módulo de execução.
Esta seção esclarece o que é escondido em cada esquema de validação e qual pergunta científica cada um deles pretende responder. Essa distinção é essencial antes de avançar para a etapa de execução, porque o mesmo modelo pode ter desempenho muito diferente dependendo de o desafio estar no eixo dos genótipos, no eixo dos ambientes ou em ambos simultaneamente.
Os quatro esquemas de validação adotados neste estudo são resumidos abaixo. Cada um corresponde a um alvo de predição diferente e, portanto, avalia uma noção diferente de generalização. Leia esta tabela como um mapa das perguntas preditivas que serão mais adiante implementadas no submódulo de execução.
cv_scenarios <- data.frame(
CV = c("CV1", "CV2", "CV0", "CV00"),
WhatIsMasked = c(
"Todas as observações dos genótipos deixados de fora",
"Sem novo mascaramento; avaliação nos genótipos de treinamento do ajuste de CV1",
"Todas as observações de um ambiente deixado de fora após o mascaramento de treinamento baseado em genótipos",
"Genótipos deixados de fora dentro de um ambiente deixado de fora sob o mesmo ajuste de CV0"
),
MainQuestion = c(
"O modelo consegue prever genótipos completamente novos?",
"Quão bem o mesmo ajuste de CV1 descreve os genótipos que permaneceram no treinamento?",
"O modelo consegue prever genótipos já vistos em um ambiente completamente deixado de fora?",
"O modelo consegue prever novos genótipos dentro de um ambiente completamente deixado de fora?"
),
stringsAsFactors = FALSE
)
cv_scenarios
Os dois primeiros esquemas se concentram na incerteza no nível do
genótipo, mas são produzidos a partir do mesmo ajuste. Em
CV1, todas as observações dos genótipos deixados de fora
são removidas antes do ajuste e a avaliação é feita nesses genótipos
omitidos. Em CV2, nenhum mascaramento adicional é
introduzido; em vez disso, o mesmo ajuste é avaliado nos genótipos que
permaneceram no treinamento. Essa diferença importa porque
CV1 mede extrapolação para genótipos não vistos, enquanto
CV2 mede recuperação in-sample sob exatamente a mesma
partição em folds.
cv12_design <- data.frame(
Scenario = c("CV1", "CV2"),
TrainingSet = c(
"Todas as observações, exceto aquelas dos genótipos deixados de fora",
"Exatamente o mesmo modelo ajustado usado em CV1"
),
EvaluationTarget = c(
"Predições para os genótipos deixados de fora",
"Predições para os genótipos que permaneceram no treinamento"
),
stringsAsFactors = FALSE
)
cv12_design
Os esquemas CV0 e CV00 deslocam a
dificuldade do eixo dos genótipos para o eixo dos ambientes, mas também
são gerados a partir do mesmo ajuste. Primeiro, a resposta de
treinamento mantém apenas os genótipos atribuídos à parte de treinamento
do fold. Depois, um ambiente inteiro é mascarado e o modelo é reajustado
sob essa regra leave-one-environment-out. CV0 avalia os
genótipos que já foram vistos em outros ambientes, enquanto
CV00 avalia os genótipos que foram deixados de fora pela
partição em folds. Essa distinção é essencial porque o segundo alvo
combina novidade de genótipo e novidade de ambiente.
cvloo_design <- data.frame(
Scenario = c("CV0", "CV00"),
TrainingSet = c(
"Apenas genótipos de treinamento, com um ambiente totalmente mascarado",
"Exatamente o mesmo modelo ajustado usado em CV0"
),
EvaluationTarget = c(
"Predições para genótipos de treinamento dentro do ambiente deixado de fora",
"Predições para genótipos deixados de fora dentro do ambiente deixado de fora"
),
stringsAsFactors = FALSE
)
cvloo_design
O fluxo de predição produz muitos arquivos de saída, e seus nomes
precisam carregar informação suficiente para identificar o cenário de
validação, o trait, o modelo ajustado, a repetição e o ambiente deixado
de fora quando aplicável. O fold é armazenado na coluna interna
.id de cada CSV, e não no nome do arquivo. Manter esse
padrão explícito é importante porque os módulos seguintes usam esses
nomes para inventariar, resumir e visualizar os resultados. A tabela
abaixo mostra a convenção de nomes que conecta a etapa de execução aos
resumos posteriores.
prediction_file_patterns <- data.frame(
Scenario = c("CV1", "CV2", "CV0", "CV00"),
ExampleFile = c(
"CV1_GY_Eta1_rep2.csv",
"CV2_KW_Eta12_rep8.csv",
"CV0_GY_CS11_WS_Eta10_rep1.csv",
"CV00_KW_CS12_WW_Eta18_rep1.csv"
),
stringsAsFactors = FALSE
)
prediction_file_patterns
Neste ponto, a etapa de predição já foi organizada a partir de três perspectivas complementares: as entradas analíticas estão definidas, o catálogo reduzido de 18 modelos está explícito e os esquemas de validação estão ligados às perguntas científicas que pretendem responder. Isso significa que a etapa de execução não precisa mais introduzir novos conceitos. Seu papel é aplicar a estrutura definida aqui, gerar os arquivos de predição e organizar as saídas que mais adiante serão resumidas e visualizadas.
O próximo submódulo,
analysis_prediction_run_outputs_pt.Rmd, passa então do
desenho à implementação. Ali o foco deixa de estar na definição dos
modelos e na lógica da validação e passa para os registros de execução,
o inventário de arquivos de saída e as tabelas leves que tornam o fluxo
de predição mais fácil de inspecionar e reaproveitar nos módulos
posteriores.
Weverton Gomes da Costa, Pós-Doutorando, Departamento de Estatística - Universidade Federal de Viçosa, wevertonufv@gmail.com↩︎