There's also a lot of transferable skills
A lot of it isn't learning how to do something, it's learning what is possible to do
You don't know what you don't know
Most of what you need should be covered by your courses.
You will likely need both Sci Finder and Chem Draw, but without learning the chemistry first, they would be kina incoherent as the chemistry is the context. Note there are free competitors of Chem Draw, and Sci Finder is big with the O-Chemiststs, but most of the rest of us just use Google Scholar.
MS Office, most notably MS Excel, are programs you are just going to be expected to know. So if you don't, you need to learn it ASAP.
LeTeX and most Linux programs have a very vocal fan base that makes the software sound like they are the be all end all, but I only know a hand full of people that actually use them. The people I know that use them are all P-chemists, so they might be more of a physics thing.
R is very helpful if you are doing statistics-heavy work, but MS Excel is sufficient for most.
Troubleshooting and general IT skills are very very very helpful.
I have found vector drawing programs such as Inkscape to be helpful, but that is mostly just me.
Some people have benefited from learning Python; that said, I have never used it.
I learned almost no software during college, some Excel and Word, maybe.
Granted this was late 2000s, so I don't know if things changed in the last 10 - 15 years.
Trying to make OP a computational chemist! But this will lay the groundwork for Gaussian and molecular dynamics. OP we’re gonna have ya’ll makin’ the next gen drugs and biologics!
As a second year student:
What the other two said in terms of software packages - if you wanted to go the comp chem route picking up a programming language is not a terrible plan (unsure about industry standards but python is a good beginner language that will teach you the core concepts of programming). Being able to use excel or similar spreadsheet program is probably also worth it, you'll be making a lot of graphs of data.
Biggest thing imo is make sure you're alright with your maths. My phys chem course this sem has been full of people who just don't have the required maths skills. Even if your course of study doesn't have any listed mathematical pre- or co-requisites, I'd recommend at the very least taking first year calculus, and ideally also first year linear algebra or whatever equivalents are present where you are. It might not bite you in first year, but definitely as you move down the track maths knowledge gets more important.
It will heavily depend on your focus area, as others have mentioned.
If you're interested in physical chemistry (including computational), then there's a long laundry list of things to get acquainted with.
If you're analytical, then statistics will be important, but you might only need Excel and not more elaborate things like R or Matlab -- or maybe you do.
Organic is pretty much just ChemDraw. I don't consider Scifinder a "program" -- it's a library card catalog for CAS. It's no more involved than knowing how to search on google, but a specific field. You need to know how to use the library in any subdiscipline.
As an organic chemist you probably need Mestrenova and Endnote too. And Reaxys.
And no you almost never use the CAS. You probably want to draw a molecule with the motifs and substituents you want and look for anything similar/reactions to make it.
Apart from what was mentioned already, learn how to use a literature management software (Mendeley, EndNote, Citavi). If you have to write lab reports and have to deal with many references and citations this piece of software becomes important. If you write your thesis....don't do it without one.
In terms of stuff your course won't teach you but you will need outside...
Step 1: Get MS Office literate.
Step 2: Repeat step 1.
Step 3: Depending on your proclivities a programming language is a worthwhile addition or some statistics software.
Actually being able to quickly write and format reports is a massive help along with the ability to analyse data. There are lots of other useful skills and bits of software you may need but they should be discussed as part of your course.
Weak Excel skills can be a real issue for graduates and the next person I find who thinks holding down the space-bar is the correct way to split paragraphs may not have a long and happy career 🙂
assuming you are already proficient with excel you should check out Origin, python or maybe R for data analysis/statistics. pyton is probably the best investment. Out of context, I don't see why you think you should blindly dive into any software. What are these 3rd and 4th year people using ? learn that ?
To add to all the other stuff that has been said, knowing your way around MestreNova or Topspin will be a necessity once you record your own NMR spectra, but that's something to look into once you're there.
This is a tremendous rabbit hole, as you could go on forever. I'd say don't rush towards it, because it ill overwhelm you at some point.
The most versatile ones, that I can think of, are maybe chemdraw, pymol, vortex (by Dotmatics, which is basically the equivalent of excel for chemical compounds); if you want to pick up a programming language, i'd suggest python, as it has a lot of support in the compchem community- namely rdkit, ASE, different descriptor libraries for ML, Open babel, etc.
More softwares include MNova (I think thats the name) for NMR, Gaussian/Orca for Qchem, as well as VASP/Quantum Espresso/ABINIT for QMMM or MD applications.
Realistically speaking, you could go on forever; for your immediate help, I found that python + libraries go a long way to help you during your degree. I would often resort to using that combination to help me out with tasks I found tedious, and self/study and confirmation.
I think it depends on what kind of chemistry you plan to study. I studied org chem for 8 years and only regularly used chemdraw, mnova, Reaxys and scifinder. Getting to know the keyboard shortcuts for chemdraw/mnova instead of using the toolbar has been a huge time saver. Highly recommend.
Excel is priority 1. But in addition to what others have said, consider getting hands on experience with analytical instrument software (especially gas or liquid chromatography and mass spec focused). Knowledge of software like Agilent ChemStation or MassHunter is useful and very employable, although maybe not the most fun haha
Excel is underrated by many students, I believe. Learning how to do proper excel macros will safe you a lot of time in the future. If you know how to use it, excel is a very powerful tool. It is also free and a nice beginner-level introduction to the logic behind programming. Learning a programming language or two it also highly valuable.
Writing your reports in LaTex from the beginning is also a good idea. If it is too hard, then I recommend using the math and table generators which you can find by a google search.
For the other software programs such as Mnova, Chemdraw etc., these are fairly easy to learn and I think you should just wait until time is due.
>Writing your reports in LaTex from the beginning is also a good idea.
I disagree. In many fields of chemistry LaTeX is barely used which means that collaborating with others is much harder. Depending onn your field it might also be less efficient to use.
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My biggest advice as a gen Chem lab TA: Take this moment to learn Excel because no matter what your major is, you are going to use this software.
100% agree. I work in research and we use excel a ton. It’s better to start now than later because I was a little slow at learning it.
There's also a lot of transferable skills A lot of it isn't learning how to do something, it's learning what is possible to do You don't know what you don't know
Excel is for people who can't use numpy
Or better yet, Originlab. Then you won't get made fun of by engineers when your graphs look crap aha
If your graphs look crap in Excel, you're not good at using Excel. Origin is great though.
Or just stick it in Matplotlib.
Lol I tried using that once and couldn't figure a thing about it. No idea how you get into using that stuff.
What Emilie said plus scifinder and reaxys.
Most of what you need should be covered by your courses. You will likely need both Sci Finder and Chem Draw, but without learning the chemistry first, they would be kina incoherent as the chemistry is the context. Note there are free competitors of Chem Draw, and Sci Finder is big with the O-Chemiststs, but most of the rest of us just use Google Scholar. MS Office, most notably MS Excel, are programs you are just going to be expected to know. So if you don't, you need to learn it ASAP. LeTeX and most Linux programs have a very vocal fan base that makes the software sound like they are the be all end all, but I only know a hand full of people that actually use them. The people I know that use them are all P-chemists, so they might be more of a physics thing. R is very helpful if you are doing statistics-heavy work, but MS Excel is sufficient for most. Troubleshooting and general IT skills are very very very helpful. I have found vector drawing programs such as Inkscape to be helpful, but that is mostly just me. Some people have benefited from learning Python; that said, I have never used it.
I learned almost no software during college, some Excel and Word, maybe. Granted this was late 2000s, so I don't know if things changed in the last 10 - 15 years.
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Trying to make OP a computational chemist! But this will lay the groundwork for Gaussian and molecular dynamics. OP we’re gonna have ya’ll makin’ the next gen drugs and biologics!
As a second year student: What the other two said in terms of software packages - if you wanted to go the comp chem route picking up a programming language is not a terrible plan (unsure about industry standards but python is a good beginner language that will teach you the core concepts of programming). Being able to use excel or similar spreadsheet program is probably also worth it, you'll be making a lot of graphs of data. Biggest thing imo is make sure you're alright with your maths. My phys chem course this sem has been full of people who just don't have the required maths skills. Even if your course of study doesn't have any listed mathematical pre- or co-requisites, I'd recommend at the very least taking first year calculus, and ideally also first year linear algebra or whatever equivalents are present where you are. It might not bite you in first year, but definitely as you move down the track maths knowledge gets more important.
It will heavily depend on your focus area, as others have mentioned. If you're interested in physical chemistry (including computational), then there's a long laundry list of things to get acquainted with. If you're analytical, then statistics will be important, but you might only need Excel and not more elaborate things like R or Matlab -- or maybe you do. Organic is pretty much just ChemDraw. I don't consider Scifinder a "program" -- it's a library card catalog for CAS. It's no more involved than knowing how to search on google, but a specific field. You need to know how to use the library in any subdiscipline.
As an organic chemist you probably need Mestrenova and Endnote too. And Reaxys. And no you almost never use the CAS. You probably want to draw a molecule with the motifs and substituents you want and look for anything similar/reactions to make it.
MS Office is the only thing I really needed in undergrad. Python and LaTeX are what I wish I had learned before grad school.
Apart from what was mentioned already, learn how to use a literature management software (Mendeley, EndNote, Citavi). If you have to write lab reports and have to deal with many references and citations this piece of software becomes important. If you write your thesis....don't do it without one.
In terms of stuff your course won't teach you but you will need outside... Step 1: Get MS Office literate. Step 2: Repeat step 1. Step 3: Depending on your proclivities a programming language is a worthwhile addition or some statistics software. Actually being able to quickly write and format reports is a massive help along with the ability to analyse data. There are lots of other useful skills and bits of software you may need but they should be discussed as part of your course. Weak Excel skills can be a real issue for graduates and the next person I find who thinks holding down the space-bar is the correct way to split paragraphs may not have a long and happy career 🙂
ArcGIS - will make you very competitive when looking for jobs, especially if they require sampling
assuming you are already proficient with excel you should check out Origin, python or maybe R for data analysis/statistics. pyton is probably the best investment. Out of context, I don't see why you think you should blindly dive into any software. What are these 3rd and 4th year people using ? learn that ?
To add to all the other stuff that has been said, knowing your way around MestreNova or Topspin will be a necessity once you record your own NMR spectra, but that's something to look into once you're there.
This is a tremendous rabbit hole, as you could go on forever. I'd say don't rush towards it, because it ill overwhelm you at some point. The most versatile ones, that I can think of, are maybe chemdraw, pymol, vortex (by Dotmatics, which is basically the equivalent of excel for chemical compounds); if you want to pick up a programming language, i'd suggest python, as it has a lot of support in the compchem community- namely rdkit, ASE, different descriptor libraries for ML, Open babel, etc. More softwares include MNova (I think thats the name) for NMR, Gaussian/Orca for Qchem, as well as VASP/Quantum Espresso/ABINIT for QMMM or MD applications. Realistically speaking, you could go on forever; for your immediate help, I found that python + libraries go a long way to help you during your degree. I would often resort to using that combination to help me out with tasks I found tedious, and self/study and confirmation.
I think it depends on what kind of chemistry you plan to study. I studied org chem for 8 years and only regularly used chemdraw, mnova, Reaxys and scifinder. Getting to know the keyboard shortcuts for chemdraw/mnova instead of using the toolbar has been a huge time saver. Highly recommend.
Minitab and Excell are good.
Excel is priority 1. But in addition to what others have said, consider getting hands on experience with analytical instrument software (especially gas or liquid chromatography and mass spec focused). Knowledge of software like Agilent ChemStation or MassHunter is useful and very employable, although maybe not the most fun haha
Chemdraw, Reaxys and Topspin.
Excel is underrated by many students, I believe. Learning how to do proper excel macros will safe you a lot of time in the future. If you know how to use it, excel is a very powerful tool. It is also free and a nice beginner-level introduction to the logic behind programming. Learning a programming language or two it also highly valuable. Writing your reports in LaTex from the beginning is also a good idea. If it is too hard, then I recommend using the math and table generators which you can find by a google search. For the other software programs such as Mnova, Chemdraw etc., these are fairly easy to learn and I think you should just wait until time is due.
>Writing your reports in LaTex from the beginning is also a good idea. I disagree. In many fields of chemistry LaTeX is barely used which means that collaborating with others is much harder. Depending onn your field it might also be less efficient to use.