Zusammen

Our tour of free chemistry databases and services on the Web continues with mylims.org, a spectrum and chromatogram management system. What sets mylims.org apart from the other services we've looked at to date is the ability to upload and manage research data from individual users.

Painless Account Setup

mylims.org is a free service, but to upload your own data, you'll need to create a free account. Simply provide your email address, follow the link in the email the system sends you, add your password, and you're done.

Entries and Notebook Pages

mylims.org is organized around the concept of the "entry." You first create a new entry and then associate data with it. Although entries can be mapped to a variety of concepts in most research organizations, one of the most familiar will be notebook pages.

To create a new entry, go to Add Entry and then click on the "+" symbol on the left of the table. You'll need to supply "reference" and "batch" numbers.

In many labs it's standard practice to manage the products you create by referring to a notebook number and page/subpage. For example, if your notebook number is "1881", your working page is "223", and the sample giving rise to the spectrum you're uploading is the first one you've created on the page, you could fill in the field as shown below:

Clicking on the green checkmark icon saves the entry.

Add an NMR Spectrum

To add an NMR spectrum, click on the "+" symbol under the NMR column. This will generate a "Choose file" button. Clicking on it will allow you to browse to the file on your system. You can use this example JCAMP-DX file to get started.

After choosing your file, click the green checkmark button to save your selection. You've just uploaded a spectrum to your account.

View the Spectrum

To view your NMR spectrum, click on the green magnifying class icon. A popup window will appear containing a live spectrum that you can zoom, integrate, and even generate a PDF from.

Conclusions

mylims.org is an excellent example of using the power of the Web to create solutions to the information management problems chemists face. This review only scratches the surface of what is possible. For example, you can share your spectra with everyone who uses the service, or a select group of collaborators. mylims.org may not be the perfect solution for your lab, but it is well worth the time to set up an account and see for yourself.

Kudos

• Simple, hassle-free signup.
• Integrated tools (structure editor and spectrum viewer).
• One of the few chemistry databases that accepts user data.
• Workable system for sharing information publicly or in groups.
• Lightweight approach to LIMS software.

Ideas for Improvement

• Provide a method to delete individual entires after creation.
• "Delete All" redirected to a page with a button labeled "Delete". Pressing it gave no response.
• Simplify and streamline entries table.
• Give each entry its own summary page and URL to enable even more effective sharing.
• Hover popups have scrollbars that are impossible scroll because moving the mouse disposes the popup.