The software programs offered by most instrument companies support undocumented, proprietary file formats. These programs usually offer few options for exporting the data into more universal, open formats. When they do offer export options, it usually has to be done on one file at a time because there is no provision for batch conversion of groups of files.
The Solution
Converting files is as easy as choosing the 'Batch File Conversion' tool in eFTIR, selecting the source files, choosing the format to convert to, and choosing a destination. One file, or entire folders of files, can be converted with a few clicks of the mouse.
Files can be converted from any of the file types that eFTIR can read. The formats that eFTIR can write to are:
- Thermo/Galactic (.spc) format. This is the format created and used by Galactic in its popular SpectraCalc, LabCalc and GRAMS programs. Despite its age (dating to about 1988) and limitations, it has become a defacto common file format in the industry and can be read by most infrared spectroscopy software. The format is well documented, and a Software Development Kit is available here: https://ftirsearch.com/features/converters/spcfileformat.htm. Galactic released a free ActiveX component named gspciolib.dll for reading .spc files in your own programs, but it seems to have disappeared from the internet after the Thermo acquisition of Galactic. The dll was packaged with documentation and named 'SpcIO Library'.
- A variant of .spc format is the 'Spectra-Calc fixed point' format. Before the .spc format supported floating point numbers, it used a fixed point notation. This format is supported by eFTIR at the request of a few customers who have custom programs that only support this way of handling data.
- JCAMP-DX files (.dx, .jdx). This is the JCAMP Data eXchange format, which was created in the 1980s. Designed to be flexible and extensible, it is an ASCII format so it is human-readable. It includes some clever compression options because disk space was a scarce resource in the 1980s. Because the compression options make it unreadable, and limited disk storage space is no longer a problem, most JCAMP files that one encounters are uncompressed. This format is well documented, see www.jcamp-dx.org, and is supported by many spectroscopy programs
- ASCII. These is plain text including the format known as comma-separated-values (.csv). These are human readable tables of spectral values. The format is well-supported, and human-readable, but has many limitations. Most importantly, any supplemental 'header' information, such as memo fields, data types, audit trails, and so on, is not transmitted in this format.
- Excel (.xls). This is the popular Microsoft Excel spreadsheet format. eFTIR can write directly to this format. Excel is used by many scientists for data analysis.
- Matlab (.mat). In the 1990's, Matlab became the default program for chemometrics development. eFTIR can write directly to this format, making data interchange easy for the matlab user.
- Perkin-Elmer (.sp) file format. Support for this PE format allows data interchange with Perkin Elmer software packages.
Essential FTIR can also combine multiple spectra into what are known as multi-files, which are single files that contain multiple, related, spectra. This ability is very useful for those who are developing chemometrics applications, because all of the needed data is packaged into one file. The 'Export to Multifile' tool in eFTIR performs this action.
Posted by3 months ago
I'm not sure which scripture they cherry-picked to come to this conclusion but I've heard it a few times. It was one of my first WTF moments when I stopped and thought about it.
Doesn't doing this defeat the whole purpose of what it's all about. JWs teach that Satan rules this earth and Jehovah is letting him, to prove he's right and that humans can't rule themselves. If he 'puts it in their minds' in the end that's a pretty big case of interference.
I find it amusing that it isn't Satan in the end who causes all the evil shit to go down. One other thing, If Jehovah has the power to bring about armageddon just by 'putting it in their minds', why the hell can't he just put good thoughts in peoples minds and bring about world peace instead of brutally destroying billions of people.
Oh that's right, he's just an ancient god of war made up thousands of years ago with hundreds of other gods.
30 comments
One of the strengths of our software is the ability to incorporate data from various analytical techniques and vendor file formats together, on a single software platform. Our software is compatible with most major instrument vendors' formats in addition to industry standard and open source formats. We work closely with instrument vendors to ensure that new formats are added as technology evolves.
Click on each button to expand the file formats for that technique or product area.
- NMR
Vendor File Format Required Parameter Files Optional Parameter Files ACD/Labs *.spectrus, *.esp, *.txt Acorn NMR, Inc. *.fid, *.nmr, *.2d Agilent (Varian, Inc.) data, *.fdf, fid0001.fdf, *.txt, fid, phasefile acq, proc, procpar acq_2, text ASCII† *.txt; *.prn, *.csv, *.asc Bruker Corporation ser, rr, .fid, *r, 1i, 2rr,
*.* (DISNMR)acqus, procs, acqu2, proc2s, *.fqs, *.fa1, *.fa2, *.fp1, *.fp2 title, intrng, *.tit, *.ti2 GE *.raw, *.* (Nicolet) JCAMP† *.dx; *.jdx JEOL Ltd. *.als, *.jdf, *.nmfid, *.nmf, *.nmdata, *.nmd, *.gxd, *.bin, *.* (Delta) *.gxp, *.hdr exp.param, exp.par Lybrics *.* MSI Felix *.* Tecmag *.tnt, *.* (MacNMR) Thermo Scientific† *.spc † File export is also supported (in the case of JCAMP, for 1D NMR only) - Mass Spectrometry
Vendor Data Format Import Export Extension Comments ACD/Labs ACD/Labs ✔ ✔ *.spectrus, *.esp AB Sciex Analyst (data-dependent acquisition MS2) ✔ *.wiff (single sample) Agilent Technologies 1100 Series LC/MSD Quad and Ion Trap Systems ✔ *.ms, *.yep DAD data and single chromatogram curve are imported also. Splitter available ChemStation ✔ *.ms Splitter available LC TOF ✔ *.wiff MassHunter (6000 series) ✔ *.bin Entire *.D folder structure should be used. Agilent component requires Microsoft .NET version 2. DAD can be imported (V12) and MS/MS split controlled in newer versions Open Lab C v.1.04 ✔ *.D UV, LC-UV and LC-MS
Entire *.D folder should be used
*.ms, *.ch, *.uvOpen Lab Rev. C.01.07 ✔ *.D UV, LC-UV and LC-MS
Entire *.D folder should be used
*.ms, *.ch, *.uvAB SCIEX Analyst ✔ *.wiff Single mass spectra, LC-MS and most LC-MSn imported. Splitter available. UV data not currently imported ✔ See above LightSight—Spectra are 'pushed' via ACD/Labs (NetCDF) Analyst QS ✔ *.wiff Single mass spectra, LC-MS and most LC-MSn imported. Splitter available Analyst TF ✔ *.wiff Applied Biosystems Mariner Data Explorer ASCII LC/MS ✔ *.txt LC-MS data only Bruker Daltonics and Agilent Technologies Agilent or Bruker LC/MS Ion Trap ✔ *.yep LC-MS and DAD data Bruker Compass (accurate mass data) ✔ *.d Entire *.D folder structure should be used. Bruker component requires Microsoft .NET version 3.5. Possible issue noted for MaXis Impact data. Hitachi LIT-TOF *.dat Import no longer supported in ACD/Spectrus products M-8000 and D-7000 ✔ *.msd; *.dad LC-MS and DAD data JEOL (Japan) JEOL-DX ✔ *.jsp, *.jpf, *.jmc Single mass spectra and chromatogram curves JEOL K9 ✔ *.spe LC(GC)-MS data LECO Corporation ChromaTOF-HRT™ for Citius™ (LC) and Pegasus® (GC) HRTs ✔ *.smp GC/MS or LC/MS data; LC/MS with in-source CID provides separate precursor and fragment ion (isCID) channels; LECO GC-TOF MS data is supported MasCom MASPEC II32 Data System MASPEC ✔ *.ms2 Single mass spectra and LC(GC)-MS data Matlab/Eigenvector Research DSO format ✔ ✔ *.mat Single mass spectra and LC(GC)-MS data National Institute of Standards and Technology NIST MS Software ✔ *.msp Uses Lib2NIST to convert .msp to supported format (.hpj or .sdf) NIST SDF Library ✔ *.sdf Splitter available Shimadzu Corporation† LCMS-IT-TOF ✔ *.lcd LC-MS and LC-MSn data only. GCMSsolution ✔ *.qgd GC-MS data (v11) LCMSsolution ✔ *.qld DAD data and single chromatogram curve are also imported. Thermo Scientific Xcalibur ✔ *.raw Data splitting by Scan Filter parameters is available; format is supported only for Windows NT 4.0, Windows 2000, Windows XP, and Windows 7. Splitter available, to v2.2 Finnigan ICIS II ✔ *.dat Splitter available Galactic ✔ *.spc Export is available for single MS only Unidata netCDF ✔ *.cdf, *.nc Splitter available Varian, Inc. 1200 ✔ *.dat Splitter available XMS ✔ *.xms, *.sms Splitter available Saturn 2000 ✔ *.sms Splitter available Waters Corporation MassLynx ✔ *.raw All files in the folder containing the _functns.inf file are necessary for data import. Splitter available Micromass OpenLynx ✔ *.rpt Splitter available Millennium32 (2D and 3D PDA data) ✔ 'Connect to' ability available Empower (2D and 3D PDA data) and Empower 2 (2D and 3D PDA data) ✔ 'Connect to' ability available Empower (3D MS data) ✔ LC-MS data only Open Source ASCII ✔ ✔ *.txt Single MS only JCAMP ✔ ✔ *.dx, *.jdx Splitter available mzML ✔ netCDF ✔ ✔ *.cdf, *.nc Single MS and LC(GC)-MS data †If you are a Shimadzu customer or intend to import Shimadzu data, check if any Shimadzu software has already been installed on the same computer prior to installing any of the ACD/Labs mass spectrometry packages. Problems can occur if both are installed on the same computer. For further assistance, please contact ACD/Labs Technical Support.Amazon.com: Adventure Pinball: Forgotten Island - PC: Video Games. But then I downloaded the demo and realized that my concerns were unfounded. Adventure pinball forgotten island download. In addition to the familiar flipper-twitching action craved by pinball fans of generations both present and past, Adventure Pinball: Forgotten Island introduces new. Unlike other pinball games, the action in Forgotten Island does not take place on a traditional table, but on a living island landscape fraught with dangerous. - Chromatography
Vendor Data Format Extension Comments Agilent Technologies 1100 Series LC/MSD Quad and Ion Trap Systems *.ms, *.yep UV, LC-UV and LC-MS ChemStationRev. B.02.01, B.03.01, B.04.01, B.04.02, B.04.03,Rev. C.01.04 *.D UV, LC-UV and LC-MS
Entire *.D folder should be used
*.ms, *.ch, *.uvOpen Lab C v.1.04 *.D UV, LC-UV and LC-MS
Entire *.D folder should be used
*.ms, *.ch, *.uvOpen Lab Rev. C.01.07 *.D UV, LC-UV and LC-MS
Entire *.D folder should be used
*.ms, *.ch, *.uvEZChrom *.dat UV traces only. AB SCIEX Analyst *.wiff LC-UV and LC-MS Bruker Daltonics and Agilent Technologies Agilent or Bruker LC/MS Ion Trap *.yep LC-UC and LC-MS Bruker Compass (accurate mass data) *.D LC-MS, LC-UV, UVEntire *.D folder structure should be used. Shimadzu Corporation LCMS-IT-TOF *.lcd LC-MS and LC-UV. Requires vendor software on same computer. LCMSsolution *.qld LC-MS, LC-UV and UV tracesMay require vendor software on same computer Thermo Scientific Xcalibur *.raw LC-MS, LC-UV and UV traces Chromeleon® 6 UV and LC-UV, via Connect to Unidata netCDF *.cdf LC-MS, LC-UV and UV traces Waters Corporation MassLynx *.raw LC-UV and LC-MS Micromass OpenLynx *.rpt LC-UV and LC-MS Empower LCUV data† *.arw LC-UV Empower 2 and 3 UV, LC-UV and LC-MS traces, via Connect to. PerkinElmer® TotalChrom™‡ *.raw UV chromatograms via Connect to † Support for hyphenated data involving Diode Array Detector (DAD)
‡ 'Connect To' - Optical Spectroscopy
Vendor Data Format File Format Comments ACD/Labs ACD/Labs *.spectrus, *.esp Agilent Technologies HP 84552A *.wav ChemStation† *.uv ASCII single, dual and multicolumn *.txt; *.prn; *.csv; *.asc Bruker OPUS *.* DeltaNu *.spc Dionex Chromeleon† 'Connect to' ability available Foss NIRSystems *.da JASCO Corporation J-700 *.jws JCAMP, JCAMP multispectra *.dx; *.jdx LabControl *.uvd; *.irs MATLAB DSO† *.mat† Ocean Optics *.* PerkinElmer Instruments *.sp Shimadzu IR *.irs Thermo Scientific Galactic *.spc Mattson *.* Nicolet OMNIC *.spa; *.spg Varian Cary UV *.b*; *.d* Waters Corporation† Empower and Empower 2 'Connect to' ability available MassLynx *.inf Millennium32 'Connect to' ability available † Diode Array Detector (DAD) support for hyphenated data. - Curves
Vendor File Format ACD/Labs *.spectrus, *.esp ASCII single, dual and multi column *.txt; *.prn; *.csv; *.asc Bruker DIFFRAC-AT *.raw Bruker DIFFRAC-PLUS *.raw Galactic *.spc Gatan *.dm3 JCAMP *.dx; *.jdx PANalytical XRDML† PowDLL‡ *.* Sirius Analytical Instruments STOE XRPD *.raw TA Instruments *.* † Older Philips X-Ray instrument data RD and UDF formats may be converted to the PANalytical XRDML formats with conversion software provided by PANalytical.
‡NET converter for XRPD files Cyberghost 6 key generator. - ChemSketch
Vendor File Format ACD/Labs *.sk2 Adobe Acrobat (output only) *.pdf Symyx *.mol, *.sdf, *.rxn ChemDraw *.chm, *.cdx ISIS Sketch *.skc InChI SMILES Chemical Markup Language (output only) *.cml GIF image format *.gif PNG image format *.png JPG image format (input only) *.jpg Windows Bitmap *.bmp, *.dib Paintbrush (output only) *.pcx TIFF Bitmap (output only) *.tif HTML (output only) *.html Windows Metafile *.wmf ChemSketch 1.0 (input only) *.mst, *.rtp - Some file formats require the installation of ChemBasic Goodies, a separate download and installation for freeware users
- You can still input structures from unsupported formats by opening the file with another program and pasting it into ACD/ChemSketch as an OLE object
- Open Source
Vendor File Format ASCII† *.txt; *.prn, *.csv, *.asc JCAMP† *.dx; *.jdx Pistoia Alliance *.helm; *.xhelm † File export is also supported (in the case of JCAMP, for 1D NMR only)We strive to support future analytical data format standardization efforts, such as AnIML. We are members of the Allotrope Partner Network participating in the creation of a standard analytical data framework (ADF), and support the Allotrope data format *.adf (beta version).
We are continually adding new data formats to our list. If you cannot find the format you are looking for, please contact us at [email protected]. We are happy to work with customers and instrument vendors to broaden the data file formats supported by our software.
Note: The list of data formats supported by ACD/Labs software can also be expanded with your own (or third-party) converters using a DOS executable or the ChemBasic programming language.
FAQ |
3.0 Using DichroWeb - generating results
How To Turn Jws Files Into Spectra Free
1.0 General
![How to turn jws files into spectra online How to turn jws files into spectra online](/uploads/1/2/3/7/123709540/906931409.png)
Q 1.01 | What does DichroWeb do? |
A 1.01 | DichroWeb is a web interface to several open source algorithms which perform analyses of circular dichroism data. |
Q 1.02 | Who can use DichroWeb? |
A 1.02 | DichroWeb is freely available to all academic and non-profit institutions. |
Q 1.03 | How do I register for DichroWeb? |
A 1.03 | You must completeour on-line application form. After this isfilled in, we will send you an agreement to sign and fax (or post) back to us.When we have received the signed agreement we will provide you with anaccount. |
Q 1.04 | Why do I need to register for DichroWeb? |
A 1.04 | The registration process is required because DichroWeb runs on departmentalservers and access to these severs has to be regulated. |
Q 1.05 | Why do I need two different user names and passwords? |
A 1.05 | This is a security measure for the host servers. Themain user name and password gets you into the server and the 'UserID' and'IDpassword' identify you individually. |
Q 1.06 | Can I get DichroWeb on a CD, or installed on my network? |
A 1.06 | No, DichroWeb is intended to be a web based service,because it removes the hassle of installing and updating software on individualsystems. |
Q 1.07 | Can I see documentation for the analysis algorithms? |
A 1.07 | Please see the references section and consult the original papers therein. |
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![Files Files](/uploads/1/2/3/7/123709540/561679953.jpg)
2.0 Using DichroWeb - submitting data
Q 2.01 | Where do I submit my data? |
A 2.01 | Fromthe DichroWeb home page, click the 'Input Data' link on the left handside. This will take you tothe data submission page where you can complete the form and submit yourdata file. |
Q 2.02 | I can't upload my file, what's wrong? |
A 2.02 | The two main causes of data files not being uploadedcorrectly are firstly the file location (make sure it is typed or selectedcorrectly) and secondly some web browsers will insert the file name insidequotes when you select a file using the 'browse' button. In the second case,remove the quotes before submitting your data. |
Q 2.03 | My uploaded binary file causes problems, why is this? |
A 2.03 | Binary files such as .jws files are not accepted byDichroWeb, only files in plain text. Binary files can usually be convertedinto plain text by the software supplied by the spectrometer manufacturer. |
Q 2.04 | Which analysis method should I use? |
A 2.04 | Each of the analysis methods uses a different techniqueto analyse the data. It is desirable to understand the underlying principlesbehind the methods and we give the references required for each analysismethod. Some data sets will preclude the use of certain methods, but in suchcases DichroWeb will refuse to employ a method where the data set is incompatible. |
Q 2.05 | Which reference data set should I use? |
A 2.05 | Each reference dataset is made froma collection of proteins of known structure. The best result will in theorycome from the reference dataset which is most like the sample, in terms ofstructure. If the sample is totally unknown in terms of structure, each viablereference dataset should be used and the results examined for their NRMSDvalue. It should be noted that not all reference datasets may be used forall samples; this is dependant upon the range of data points in the sampleand DichroWeb will automatically disallow any incompatible combinations. |
Q 2.06 | Sometimes I am asked for additional data about sample concentrations and cell path lengths, why is this? |
A 2.06 | Dependingon the input units used and whether you require the results to be displayedin different units from the input, you may be asked for the details aboutsample concentration, cell path length and the mean residue weight of thesample. DichroWeb uses this information to perform the necessary conversions. |
Q 2.07 | How does DichroWeb define 'Mean Residue Weight' (MRW) ? |
A 2.07 | This is the average molecular weight of allthe amino acids in the protein sequence. The value is given bydividing the molecular mass of the polypeptide by the number of residues in thesequence. |
Q 2.08 | What happens to the multiple spectra which are recorded in the AVIV 2.86 file format? |
A 2.08 | At present, only the first spectrain the file will be read and uploaded. The preferred file format from AVIVis the 60-62D type file format. |
Q 2.09 | Can I save my data file after changing the CD units? |
A 2.09 | Yes, when you have done a deconvolution where you have changed the CD units, open the graphical output and save the data file (left hand link). The file will contain your transformed experimental data in the second column and you can resubmit this to DichroWeb using the 'FREE FORMAT' input option. |
Spc Files Spectra
Top of the page.3.0 Using DichroWeb - obtaining and understanding results
Q 3.01 | I get an error every time I try to submit data - what's happening? |
A 3.01 | Thisusually means that part of the information in the input file is wrong ordoes not match exactly to the information that was uploaded in the data file.In the first instance, check that the input form was completed correctly. |
Q 3.02 | Sometimes I get a results page, but the pop-up results/graph pages have errors - why is that? |
A 3.02 | This happens when the analysisproduces a null answer. If you experience this, please submit a bug reportand include a sample of the data to which it occurs. |
Q 3.03 | Sometimes I only ever get an 'error report' - why is that? |
A 3.03 | Usually,persistent errors are due to incorrect input values or poor quality data. Check carefully thatthe information in the web-form matches up exactly to the data in the inputand that everything is in the correct units. If all else fails, please submita bug report and include a sample of the data which you were using. |
Q 3.04 | What do 'helix 1' 'helix 2' 'sheet 1' and 'sheet 2' mean in the results tables? |
A 3.04 | We highly recommend that you referto the publications which accompany each analysis algorithm for a full explanationof their results. See the references section for further information. |
Q 3.05 | What are the common potential sources of experimental error that could affect my analysis? |
A 3.05 | Several things can lead to a poorspectrum during the data collection, they include : Recording a spectrumusing the wrong scale or magnitude for the signal, collecting a spectrumwhich is too noisy (this is especially crucial at low wavelengths), collectinga spectrum where the zero value on the spectrometer has not been set correctly. |
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2007-03-12 18:57:04 UTC
Jasco Incorporated (www.jascoinc.com) makes several scientific
instruments that use it's Specra Manager Software. However, any data
acquired through this software is locked in their .jws file format -
by default. Conversion of the data from the .jws binary file to .txt
(ASCII) is do-able through the Spectra Manager Software, however it is
a very tedious process.
Does anyone know of an automatic converter that can be pointed to a
directory of .jws files and simply convert the files to .txt, keeping
the same filenames? Or is there some piece of software that could
automatically convert these files?
Thanks.
instruments that use it's Specra Manager Software. However, any data
acquired through this software is locked in their .jws file format -
by default. Conversion of the data from the .jws binary file to .txt
(ASCII) is do-able through the Spectra Manager Software, however it is
a very tedious process.
Does anyone know of an automatic converter that can be pointed to a
directory of .jws files and simply convert the files to .txt, keeping
the same filenames? Or is there some piece of software that could
automatically convert these files?
Thanks.