HPLC Vendors & Formats

Even though a vendor is supported, it’s possible that some of its detectors, detector modes or versions aren’t fully supported. If you have problems, raise a ticket. Please attach the problematic file or send it to support@elsci.io if you wish it to be kept private.

Vendor format* Files inside** Notes

Waters MassLynx (.raw)

.dat

Agilent Chemstation (.d)

.ms, .uv

Agilent OpenLab (.sirslt)

.dx, .rx

Agilent MassHunter (.d)

AcqData folder

Shimadzu LabSolutions (.lcd)

Already a file

For manual upload still needs to be ZIPed

Bruker HyStar (.d)

.unt

Only MWD is supported, vote for other detector types.

Sciex

-

Not supported, vote

ThermoFisher

-

Not supported, vote

mzML (.mzml)

.mzml

Must be inside .mzml folder***

*It doesn’t matter if folder/file names use BIG or small or even MiXed letters.

**These are the files that help us further differentiate between vendors as folder extension often isn’t enough.

***mzML is supposed to be used only for Mass Spec, but we wanted to be able to support others too. That’s why we require a folder .mzml, and then different detector runs inside are placed into individual .mzml files.

High-throughput formats

We make a big emphasis on high-throughput techniques, and therefore we can split such files into individual wells:

Format Notes

EchoMS (aka AEMS)

Experimental support, first need to convert to .mzml, and then upload Acquisition CSV to split it. Contact us for more details: support@elsci.io

MISER

Needs a Chemstation folder, the injections had to be done with flow injection analysis (FIA) on.

RapidFire

We have a generic splitting mechanism, but haven’t tested it with RapidFire yet. Contact us: support@elsci.io

Detectors

Currently supported detectors:

Adding new detectors is usually quite easy (request more).

Chromatography modes

Most of the time it doesn’t matter if it’s Liquid Chromatography (LC), Gas Chromatography (GC) or Supercritical fluid chromatography (SFC). Vendors usually put them in the same format.

Sometimes there are minor differences (e.g. Chemstation .D stores LC and GC data differently), but overall you should expect the file to be read regardless of the chromatography.

No-chromatography techniques

There are some techniques that don’t have chromatography per se (EchoMS, RapidFire) but still have chromatogram-like traces because for each sample there are still multiple measurements. Peaksel supports some of them (EchoMS), while others aren’t hard to add support for (RapidFire).

However, single-spectrum per sample (e.g. MALDI-TOF) aren’t yet supported. Peaksel is headed in the direction of supporting this kind of techniques, but we need a nudge from you. Hopefully in the form of a collaboration.

NMR is yet another technique that we’re keen to support.