Advise a Chemist: Automate/Streamline his Voltammetry Data Graphing Code - r

Question

I am a chemist dealing with a significant amount of voltammetry data recently. Let me be very clear and give some research information. I run scans from a starting voltage to an ending voltage on solid state conductive films. These scans are saved as .txt files (name scheme: run#.txt) in a single folder. I am looking at how conductance changes as temperature changes. The LINEST line plotting current v. voltage at a given temperature gives me a line with slope = conductance. Once I have the conductances (slopes) for each scan, I plot conductance v. temperature to see the temperature dependent conductance characteristics. I had been doing this in Excel, but have found quicker ways to get the job done using R. I am brand new to R (Rstudio) and recognize that my coding is not the best. Without doubt, this process can be streamlined and sped up which would help immensely. This is how I am performing the process currently:
# Set working directory with folder containing all .txt files for inspection
# Add all .txt files to the global environment
allruns<-list.files(pattern=".txt")
for(i in 1:length(allruns))assign(allruns[i],read.table(allruns[i]))
Since the voltage column (a 1x1000 matrix) is the same for all runs and is in column V1 of each .txt file, I assign a x to be the voltage column from the first folder
x<-run1.txt$V1
All currents (these change as voltage changes) are found in the V2 column of all the .txt files, so I assign y# to each. These are entered one at a time..
y1<-run1.txt$V2
y2<-run2.txt$V2
y3<-run3.txt$V2
# ...
yn<-runn.txt$V2
So that I can get the eqn for each LINEST (one LINEST for each scan and plotted with abline later). Again entered one at a time:
run1<-lm(y1~x)
run2<-lm(y2~x)
run3<-lm(y3~x)
# ...
runn<-lm(yn~x)
To obtain a single graph with all LINEST (one for each scan ) on the same plot, without the data points showing up, I have been using this pattern of coding to first get all data points on a single plot in separate series:
plot(x,y1,col="transparent",main="LSV Solid Film", xlab = "potential(V)",ylab="current(A)", xlim=rev(range(x)),ylim=range(c(y3,yn)))
par(new=TRUE)
plot(x,y2,col="transparent",main="LSV Solid Film", xlab = "potential(V)",ylab="current(A)", xlim=rev(range(x)),ylim=range(c(y3,yn)))
par(new=TRUE)
plot(x,y3,col="transparent",main="LSV Solid Film", xlab = "potential(V)",ylab="current(A)", xlim=rev(range(x)),ylim=range(c(y1,yn)))
# ...
par(new=TRUE)
plot(x,yn,col="transparent",main="LSV Solid Film", xlab = "potential(V)",ylab="current(A)", xlim=rev(range(x)),ylim=range(c(y1,yn)))
#To obtain all LINEST lines (one for each scan, on the single graph):
abline(run1,col=””, lwd=1)
abline(run2,col=””,lwd=1)
abline(run3,col=””,lwd=1)
# ...
abline(runn,col=””,lwd=1)
# Then to get each LINEST equation:
summary(run1)
summary(run2)
summary(run3)
# ...
summary(runn)
Each time I use summary(), I copy the slope and paste it into an Excel sheet- along with corresponding scan temp which I have recorded separately. I then graph the conductance v temp points for the film as X-Y scatter with smooth lines to give the temperature dependent conductance curve. Giving me a single LINEST lines plot in R and the conductance v temp in Excel.
This technique is actually MUCH quicker than doing it all in Excel, but it can be done much quicker and efficiently!!! Also, if I need to change something, this entire process needs to be reexecuted with whatever change is necessary. This process takes me maybe 5 hours in Excel and 1.5 hours in R (maybe I am too slow). Nonetheless, any tips to help automate/streamline this further are greatly appreciated.

Answer 1

There are plenty of questions about operating on data in lists; storing a list of matrix or a list of data.frame is fast, and code that operates cleanly on one can be applied to the remaining n-1 very easily.
(Note: the way I'm showing it here is one technique: maintaining everything in well-compartmentalized lists. Other will suggest -- very justifiably -- that combing things into a single data.frame and adding a group variable (to identify from which file/experiment the data originated) will help with more advanced multi-experiment regression or combined plotting, such as with ggplot2. I'm not going to go into this latter technique here, not yet.)
It is long decried not to do for(...) assign(..., read.csv(...)); you have the important part done, so this is relatively easy:
allruns <- sapply(list.files(pattern = "*.txt"), read.table, simplify = FALSE)
(The use of sapply(..., simplify=FALSE) is similar to lapply(...), but it has a nice side-effect of naming the individual list-ified elements with, in this case, each filename. It may not be critical here but is quite handy elsewhere.)
Extracting your invariant and variable data is simple enough:
allLMs <- lapply(allruns, function(mdl) lm(V2 ~ V1, data = mdl))
I'm using each table's V1 here instead of a once-extracted x ... though you might wonder why, I argue keeping it like for two reasons: (1) JUST IN CASE the V1 variable is ever even one-row-different, this will save you; (2) it is very easy to construct the model like this.
At this point, each object within allLMs is an lm object, meaning we might do:
summary(allLMs[[1]])
Plotting: I think I understand why you are using par=NEW, and I have to laugh ... I had been deep in R for a while before I started using that technique. What I think you need is actually much simpler:
xlim <- rev(range(allruns[[1]]$V1))
ylim <- range(sapply(allruns, `[`, "V2"))
# this next plot just sets the box and axes, no points
plot(NA, type = "na", xlim = xlim, ylim = ylim)
# no need to plot points with "transparent" ...
ign <- sapply(allLMs, abline, col = "") # and other abline options ...
Copying all models into Excel, again, using lists:
out <- do.call(rbind, sapply(allLMs, function(m) summary(m)$coefficients[,1]))
This will now be a single data.frame with all coefficients in two columns. (Feel free to use similar techniques to extract the other model summary attributes, including std err, t.value, or Pr(>|t|) (in the $coefficients); or $r.squared, $adj.r.squared, etc.)
write.csv(out, file="clipboard", sep="\t")
and paste into Excel. (Or, better yet, save it to a CSV file and import that, since you might want to keep it around.)
One of the tricks to using lists for this is to persevere: keep things in lists as long as you can, so that you don't have deal with models individually. One mantra is that if you do it once, you shouldn't have to type it again, just loop/apply/map/whatever. Don't extract too much from the lists before you have to.

Answer 2

Note: r2evans' answer provides good general advice and doesn't require heavy package dependencies. But it probably doesn't hurt to see alternative strategies.
The tidyverse can be quite handy for this sort of thing, here's a dummy example for illustration,
library(tidyverse)
# creating dummy data files
dummy <- function(T) {
V <- seq(-5, 5, length=20)
I <- jitter(T*V + T, factor = 1)
write.table(data.frame(V=V, I = I),
file = paste0(T,".txt"),
row.names = FALSE)
}
purrr::walk(300:320, dummy)
# reading
lf <- list.files(pattern = "\\.txt")
read_one <- function(f, ...) {cbind(T = as.numeric(gsub("\\.txt", "", f)), read.table(f, ...))}
m <- purrr::map_df(lf, read_one, header = TRUE, .id="id")
head(m)
ggplot(m, aes(V, I, group = T)) +
facet_wrap( ~ T) +
geom_point() +
geom_smooth(se = FALSE)
models <- m %>%
split(.$T) %>%
map(~lm(I ~ V, data = .))
coefs <- models %>% map_df(broom::tidy, .id = "T")
ggplot(coefs, aes(as.numeric(T), estimate)) +
geom_line() +
facet_wrap(~term, scales = "free")