Questions tagged [chemistry]

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1answer
46 views

Determining whether new data is “in distribution” with training data

I'm hoping to use machine learning to predict chemical properties of various molecules. Many chemistry machine learning research papers that I come across talk about model generalizability issues ...
3
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0answers
20 views

How do I record randomly assigned data succinctly in a table

Please forgive me if I am posting this in the wrong forum. Here is the context of my question: I am conducting a drug trial, of sorts. I have 7-8 potential candidates for the treatment. Between ...
1
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1answer
79 views

Clustering data based on correlation

I have a dataset where each row represents a sample and each sample is described by its chemical composition. You can see the 10 first rows of the dataset in figure 1. Figure 1 - Each row represent a ...
2
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1answer
51 views

Function to fit acid reaction curve

Data in the image below shows a variable DME reacting to the increase in acid concentration. It looks like it has a very fast increase from when the concentration is raised from 0 to 0.5 and then a ...
3
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0answers
29 views

How to estimate the uncertainty of a function that has to be solved numerically

Consider I have a function: $PV_m^3 - PbV_m^2 +aV_m+ab=RT$ In this example I have measured the uncertainties in $P$ and $T$ experimentally and the errors in $a$ and $b$ can be assumed to be zero. ...
2
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0answers
29 views

Adjacency matrix of amino-acid residue [closed]

How to get the mathematical representation of the chemical bonds in protein residue or the whole protein? Is it possible to get the connectivity matrix or a pairwise description? The example in the ...
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0answers
18 views

Can one use parametric regression tests (e.g., Pearson's R2) on summary statistics (that are normal) derived from non-normal data?

Can one use parametric linear regression tests (e.g., Pearson's R2) on summary statistics (e.g., mean and median) that are normal but derived from non-normal data? I am specifically dealing with mean ...
2
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2answers
244 views

Intersections of chemistry and statistics

I am asking this question for a friend who knows a lot of chemistry and is now studying statistics, primarily since he heard this is the age of data and one should know statistics. However, he is ...
3
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1answer
94 views

Dimensions of clustering results

My PhD research (computational organic chemistry) often generates large data sets (>10000 entires) of 'conformers' - where a conformer is basically the spatial arrangement of atoms in space. From ...
0
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1answer
46 views

Analyzing a chemistry experiment - Sampling without replacement

I've been reviewing the results of an interesting chemistry experiment a colleague of mine was conducting, and she sought some help analyzing the results. Would you be able to help, please? The ...
2
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0answers
55 views

Correlation between chemical analysis results

I have performed chemical analysis on a sample and the resulting data is something like this: "Carbon: 1.2%, Iron: 50%, Vanadium 2.3% ..." and so on. I have 25 sets of similar data taken from other ...
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0answers
75 views

What kind of neural network for varying size input & multiple values to predict

I am fairly new to neural networks, I have experience implementing a few simple CNN and RNNs. I really appreciate any advice. I am looking to train a NN to predict the binding affinity for protein ...
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0answers
22 views

Find (latent) variables which correlate with age of samples (Time series correlations)

I have 8 samples of whisky which are all from the same producer, matured in the same type of casks. However, the casks were (naturally) different. My ages range from 5 years to 32 years old, but ...
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1answer
280 views

Elementary Statistics book using Chemistry Data Sets

I searched a lot but could not find an Elementary Statistics book using Chemistry data sets for examples and exercises. I would highly appreciate if someone point out me such books.
2
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0answers
517 views

Is it possible to use PCA twice, first on several subsets of data, and then again on the main components of those subsets?

I am interested in understanding if it is possible to use PCA twice, first on several subsets of data, and then again on the main components of those data subsets. I'm not entirely sure if this will ...
2
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1answer
104 views

Choice of statistical test - confirmation

I want to know if I'm choosing the right statistical test for my situation. Description: In a production process there are several places where wastewater is created (lets call these "spots", spot 1,...
27
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1answer
1k views

When if ever is a median statistic a sufficient statistic?

I came across a casual remark on The Chemical Statistician that a sample median could often be a choice for a sufficient statistic but, besides the obvious case of one or two observations where it ...
5
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1answer
633 views

How to predict a binary outcome with unbalanced repeated measures data?

I’m somewhat lost as to how to approach a problem I have and was hoping someone can suggest the most appropriate method. The problem: I have a data set consisting of concentration values for 8 ...
1
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0answers
43 views

Evaluating a clinical test

I need to evaluate a test (posterior predictive value) but the test results can change based on certain other independent factors. Let's say my test measures a biochemical value but depending on what ...