LII:Notes on Instrument Data Systems - Revision history

Shawndouglas: Cats

2022-02-09T19:41:09Z

Cats

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	==References==		==References==
	{{Reflist\|colwidth=30em}}		{{Reflist\|colwidth=30em}}

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			[[Category:LII:Guides, white papers, and other publications]]

Shawndouglas: /* Abbreviations, acronyms, and initialism */

2021-02-18T19:23:42Z

Abbreviations, acronyms, and initialism

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	Digital systems are not a replacement for the analyst, but rather they are an aid in streamlining workflows. Whatever data and information is produced, you are signing your name to it and are responsible for those results.		Digital systems are not a replacement for the analyst, but rather they are an aid in streamlining workflows. Whatever data and information is produced, you are signing your name to it and are responsible for those results.

	==Abbreviations, acronyms, and ~~initialism~~==		==Abbreviations, acronyms, and initialisms==
	'''AI''': Artificial intelligence		'''AI''': Artificial intelligence

Shawndouglas: /* Abbreviations */

2021-02-18T19:22:17Z

Abbreviations

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	Digital systems are not a replacement for the analyst, but rather they are an aid in streamlining workflows. Whatever data and information is produced, you are signing your name to it and are responsible for those results.		Digital systems are not a replacement for the analyst, but rather they are an aid in streamlining workflows. Whatever data and information is produced, you are signing your name to it and are responsible for those results.

	==Abbreviations==		==Abbreviations, acronyms, and initialism==
	'''AI''': Artificial intelligence		'''AI''': Artificial intelligence

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	'''SDMS''': Scientific data management system		'''SDMS''': Scientific data management system


	==Footnotes==		==Footnotes==

Shawndouglas: /* Footnotes */ Added abbreviations

2021-02-18T18:48:43Z

Footnotes: Added abbreviations

← Older revision		Revision as of 18:48, 18 February 2021
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	Digital systems are not a replacement for the analyst, but rather they are an aid in streamlining workflows. Whatever data and information is produced, you are signing your name to it and are responsible for those results.		Digital systems are not a replacement for the analyst, but rather they are an aid in streamlining workflows. Whatever data and information is produced, you are signing your name to it and are responsible for those results.

			==Abbreviations==
			'''AI''': Artificial intelligence

			'''ELN''': Electronic laboratory notebook

			'''GC-MS''': Gas chromatography–mass spectrometry

			'''IDS''': Instrument data system

			'''LC-MS''': Liquid chromatography–mass spectrometry

			'''LES''': Laboratory execution system

			'''LIMS''': Laboratory information management system

			'''MS''': Mass spectrometer

			'''SDMS''': Scientific data management system


	==Footnotes==		==Footnotes==

Shawndouglas: /* Moving to fully automated, interconnected systems */

2021-02-13T22:51:30Z

Moving to fully automated, interconnected systems

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	{\| border="0" cellpadding="5" cellspacing="0" width="900px"		{\| border="0" cellpadding="5" cellspacing="0" width="900px"
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	\| style="background-color:white; padding-left:10px; padding-right:10px;"\| <blockquote>'''Figure 9.''' Example of a “gatekeeper” evaluation ~~criterion~~ applied to the laboratory process model</blockquote>		\| style="background-color:white; padding-left:10px; padding-right:10px;"\| <blockquote>'''Figure 9.''' Example of “gatekeeper” evaluation criteria applied to the laboratory process model</blockquote>
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Shawndouglas: /* Moving to fully automated, interconnected systems */

2021-02-13T22:51:08Z

Moving to fully automated, interconnected systems

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	{\| border="0" cellpadding="5" cellspacing="0" width="900px"		{\| border="0" cellpadding="5" cellspacing="0" width="900px"
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	\| style="background-color:white; padding-left:10px; padding-right:10px;"\| <blockquote>'''Figure 9.''' Example of “gatekeeper” evaluation ~~criteria~~ applied to the laboratory process model</blockquote>		\| style="background-color:white; padding-left:10px; padding-right:10px;"\| <blockquote>'''Figure 9.''' Example of a “gatekeeper” evaluation criterion applied to the laboratory process model</blockquote>
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Shawndouglas: /* Moving to fully automated, interconnected systems */

2021-02-13T22:50:49Z

Moving to fully automated, interconnected systems

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	{\| border="0" cellpadding="5" cellspacing="0" width="900px"		{\| border="0" cellpadding="5" cellspacing="0" width="900px"
	\|-		\|-
	\| style="background-color:white; padding-left:10px; padding-right:10px;"\| <blockquote>'''Figure 9.''' Example of a “gatekeeper” evaluation ~~criterion~~ applied to the laboratory process model</blockquote>		\| style="background-color:white; padding-left:10px; padding-right:10px;"\| <blockquote>'''Figure 9.''' Example of “gatekeeper” evaluation criteria applied to the laboratory process model</blockquote>
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Shawndouglas: Finished adding rest of content.

2021-02-13T22:49:32Z

Finished adding rest of content.

Show changes

Shawndouglas: Saving and adding more.

2021-02-13T21:30:03Z

Saving and adding more.

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	Peak size can be measured two ways: by the height of the peak above a baseline and by measuring the area under the peak above that baseline. The latter is more accurate, but in the days before computers, this was difficult to determine because peaks have irregular shapes, often with sloping baselines. As a result, unless there was a concern, peak height was often used as it was faster and easier.		Peak size can be measured two ways: by the height of the peak above a baseline and by measuring the area under the peak above that baseline. The latter is more accurate, but in the days before computers, this was difficult to determine because peaks have irregular shapes, often with sloping baselines. As a result, unless there was a concern, peak height was often used as it was faster and easier.

			When done manually from strip chart recordings, there were two commonly used methods of measuring peak areas<ref name="BallErrors67">{{cite journal \|title=Errors in Manual Integration Techniques for Chromatographic Peaks \|journal=Journal of Chromatographic Science \|author=Ball, D.L.; Harris, W.E.; Habgood, H.W. \|volume=5 \|issue=12 \|pages=613–20 \|year=1967 \|doi=10.1093/chromsci/5.12.613}}</ref>:

			* Planimeters – a mechanical device used to trace the peak outline, which was tedious, exacting, and time-consuming
			* Cut-and-weigh – photocopies (usually) were made of the individual chromatograms, the peaks were cut out from the paper, put in a desicator to normalize moisture content, and weighed. The weights, along with the surface area of the paper, were used to determine peak area, which was also slow, exacting, and time-consuming

			While peak height measurements were faster, they were still labor-intensive. There was one benefit to these methodologies: you were intimately familiar with the data. If anything was even a little off—including unexpected peaks, distortion of peak shapes, etc.—it was immediately noticeable and important because that meant that there was something unexpected in the sample, which could mean serious contamination. Part of the analysts role was to identify those contaminants, which usually meant multiple injections and cold trapping of the peak components as they left the column. In the past, [[Infrared spectroscopy\|infrared spectrophotometry]] was used to scan the trapped material. Today, people use mass spectrometry methods, e.g., [[liquid chromatography–mass spectrometry]] (LC-MS).

			Anything that could make those measurements easier and faster was welcomed into the lab (depending on your budget). “Anything” began with electronic integrators built around the Intel 4004 and 8008 chips<ref name="GoedertApp74">{{cite journal \|title=Application of an inexpensive, general-purpose microcomputer in analytical chemistry \|journal=Chromatographia \|author=Goedert, M.; Wise, S.A.; Juvet Jr., R.S. \|volume=7 \|issue=9 \|pages=539–46 \|year=1974 \|doi=10.1007/BF02268338}}</ref><ref name="BetteridgeTheImpact81">{{cite journal \|title=The impact of microprocessors on analytical instrumentation. A review \|journal=Analyst \|author=Betteridge, D.; Goad, T.B. \|volume=106 \|issue=1260 \|pages=257–82 \|year=1981 \|doi=10.1039/AN9810600257}}</ref> The integrators, connected to the analog output of the chromatograph, performed the data acquisition and processing to yield a paper strip with the peak number, retention time, peak height, peak area, and an indication if the peak ended on the baseline or formed a valley with a following peak, for all the peaks resulting from an injection. Most integrators had both digital (connecting to a digital I/O board) and serial (RS-232) input-output (I/O) ports for communication to a computer.

Shawndouglas at 20:59, 13 February 2021

2021-02-13T20:59:45Z

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			Peak size can be measured two ways: by the height of the peak above a baseline and by measuring the area under the peak above that baseline. The latter is more accurate, but in the days before computers, this was difficult to determine because peaks have irregular shapes, often with sloping baselines. As a result, unless there was a concern, peak height was often used as it was faster and easier.